Opened 4 weeks ago

Last modified 4 weeks ago

#19314 closed defect

ChimeraX bug report submission — at Initial Version

Reported by: banco.miket@… Owned by:
Priority: normal Milestone:
Component: Window Toolkit Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        macOS-26.0.1-arm64-arm-64bit
ChimeraX Version: 1.10rc202505150242 (2025-05-15 02:42:12 UTC)
Description
Last time you used ChimeraX it crashed.
This is a known crash that we are unable to fix. Here is information that may help you avoid this crash. The Qt window toolkit crashed due to a display configuration change, typically when waking from sleep or when an external display is disconnected or connected. This has only been seen on Mac computers. We hope a newer version of Qt will fix it. We update ChimeraX daily builds whenever a new Qt is released. You can check here https://www.cgl.ucsf.edu/chimerax/docs/troubleshoot.html#macdisplay to see if it has been fixed in a newer ChimeraX.
Fatal Python error: Bus error

Current thread 0x00000001eeafc800 (most recent call first):
  File "/Applications/ChimeraX-1.10-rc2025.05.20.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/ui/gui.py", line 368 in event_loop
  File "/Applications/ChimeraX-1.10-rc2025.05.20.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1057 in init
  File "/Applications/ChimeraX-1.10-rc2025.05.20.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-packages/chimerax/core/__main__.py", line 1220 in 
  File "", line 88 in _run_code
  File "", line 198 in _run_module_as_main

Extension modules: chimerax.arrays._arrays, numpy.core._multiarray_umath, numpy.core._multiarray_tests, numpy.linalg._umath_linalg, numpy.fft._pocketfft_internal, numpy.random._common, numpy.random.bit_generator, numpy.random._bounded_integers, numpy.random._mt19937, numpy.random.mtrand, numpy.random._philox, numpy.random._pcg64, numpy.random._sfc64, numpy.random._generator, chimerax.geometry._geometry, PyQt6.QtCore, PyQt6.QtGui, PyQt6.QtWidgets, PyQt6.QtNetwork, PyQt6.QtPrintSupport, PyQt6.QtWebChannel, PyQt6.QtWebEngineCore, PyQt6.QtWebEngineWidgets, chimerax.atomic_lib._load_libs, tinyarray, chimerax.atomic.cymol, chimerax.atomic.cytmpl, chimerax.map._map, psutil._psutil_osx, psutil._psutil_posix, chimerax.pdb_lib._load_libs, chimerax.surface._surface, OpenGL_accelerate.errorchecker, OpenGL_accelerate.wrapper, OpenGL_accelerate.formathandler, OpenGL_accelerate.arraydatatype, OpenGL_accelerate.latebind, OpenGL_accelerate.vbo, chimerax.core._mac_util, OpenGL_accelerate.numpy_formathandler, OpenGL_accelerate.nones_formathandler, chimerax.pdb._pdbio, chimerax.atomic._ribbons, chimerax.graphics._graphics, chimerax.mmcif._mmcif, chimerax.mmcif.mmcif, PIL._imaging, PIL._imagingmath, chimerax.dssp._dssp, chimerax.alignment_algs._sw, chimerax.alignment_algs._nw, PyQt6.QtOpenGL, PyQt6.QtOpenGLWidgets, lz4._version, lz4.frame._frame, msgpack._cmsgpack, chimerax.core._serialize, lxml._elementpath, lxml.etree, chimerax.atom_search.ast, chimerax.chem_group._chem_group, chimerax.mmcif.mmcif_write, charset_normalizer.md, requests.packages.charset_normalizer.md, requests.packages.chardet.md, cython.cimports.libc.math, scipy._lib._ccallback_c, scipy.sparse._sparsetools, _csparsetools, scipy.sparse._csparsetools, scipy.linalg._fblas, scipy.linalg._flapack, scipy.linalg.cython_lapack, scipy.linalg._cythonized_array_utils, scipy.linalg._solve_toeplitz, scipy.linalg._decomp_lu_cython, scipy.linalg._matfuncs_sqrtm_triu, scipy.linalg.cython_blas, scipy.linalg._matfuncs_expm, scipy.linalg._decomp_update, scipy.sparse.linalg._dsolve._superlu, scipy.sparse.linalg._eigen.arpack._arpack, scipy.sparse.linalg._propack._spropack, scipy.sparse.linalg._propack._dpropack, scipy.sparse.linalg._propack._cpropack, scipy.sparse.linalg._propack._zpropack, scipy.sparse.csgraph._tools, scipy.sparse.csgraph._shortest_path, scipy.sparse.csgraph._traversal, scipy.sparse.csgraph._min_spanning_tree, scipy.sparse.csgraph._flow, scipy.sparse.csgraph._matching, scipy.sparse.csgraph._reordering, scipy.spatial._ckdtree, scipy._lib.messagestream, scipy.spatial._qhull, scipy.spatial._voronoi, scipy.spatial._distance_wrap, scipy.spatial._hausdorff, scipy.special._ufuncs_cxx, scipy.special._ufuncs, scipy.special._specfun, scipy.special._comb, scipy.special._ellip_harm_2, scipy.spatial.transform._rotation, scipy.cluster._vq, scipy.cluster._hierarchy, scipy.cluster._optimal_leaf_ordering, chimerax.coulombic._esp, PIL._webp (total: 110)


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  "procRole" : "Foreground",
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  "procStartAbsTime" : 1757361711256,
  "procExitAbsTime" : 4592998029179,
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  "wakeTime" : 12959,
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===== Log before crash start =====
UCSF ChimeraX version: 1.10rc202505150242 (2025-05-15)  
© 2016-2025 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Refine_52/ADPR-TK2284-NEB7-5_refine_052.pdb

Chain information for ADPR-TK2284-NEB7-5_refine_052.pdb #1  
---  
Chain | Description  
D | No description available  
E | No description available  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
8 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> set bgColor white

> lighting soft

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Refine_52/ADPR-TK2284-NEB7-5_refine_052 copy.pdb"

Chain information for ADPR-TK2284-NEB7-5_refine_052 copy.pdb #2  
---  
Chain | Description  
D | No description available  
E | No description available  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
8 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> hide #2 models

> show #2 models

> hide atoms

> show cartoons

Computing secondary structure  

> dssp

> set bgColor white

> lighting soft

> graphics silhouettes true

> select #1/M:157

4 atoms, 3 bonds, 1 residue, 1 model selected  

> select up

63 atoms, 63 bonds, 8 residues, 1 model selected  

> select up

994 atoms, 1013 bonds, 130 residues, 1 model selected  

> delete atoms sel

> delete bonds sel

> hide #2 models

> select #1/L:83

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select up

107 atoms, 106 bonds, 13 residues, 1 model selected  

> select up

990 atoms, 1009 bonds, 128 residues, 1 model selected  

> delete sel

Drag select of 74 residues  

> delete sel

> select clear

> show #2 models

> hide #1 models

> hide #2 models

> show #2 models

> hide #2 models

> show #1 models

> show #2 models

> hide #2 models

> show #2 models

> hide #1 models

> select #2/O:47

7 atoms, 6 bonds, 1 residue, 1 model selected  

> select up

61 atoms, 60 bonds, 9 residues, 1 model selected  

> select up

1276 atoms, 1301 bonds, 166 residues, 1 model selected  

> delete sel

> select #2/N:86

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select up

103 atoms, 102 bonds, 13 residues, 1 model selected  

> select up

1266 atoms, 1291 bonds, 166 residues, 1 model selected  

> delete sel

> show #1 models

> select #1/N

1266 atoms, 1291 bonds, 166 residues, 1 model selected  

> select ~sel & ##selected

1738 atoms, 1393 bonds, 540 residues, 1 model selected  

> select ~sel & ##selected

1266 atoms, 1291 bonds, 166 residues, 1 model selected  

> select #1/N:39-400 #2/L:39-300

1969 atoms, 2007 bonds, 256 residues, 2 models selected  

> ui tool show Matchmaker

> matchmaker #2 & sel to #1 & sel

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_052.pdb, chain N (#1) with ADPR-
TK2284-NEB7-5_refine_052 copy.pdb, chain L (#2), sequence alignment score =
646.4  
RMSD between 128 pruned atom pairs is 0.177 angstroms; (across all 128 pairs:
0.177)  
  

> matchmaker #2 & sel to #1 & sel

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_052.pdb, chain N (#1) with ADPR-
TK2284-NEB7-5_refine_052 copy.pdb, chain L (#2), sequence alignment score =
646.4  
RMSD between 128 pruned atom pairs is 0.177 angstroms; (across all 128 pairs:
0.177)  
  

> color #1 #ff9300ff

> color #2 #008f00ff

> ui mousemode right zoom

> select clear

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/8oxoATP + Ca/DONT USE
> MY MODEL/Ca_8oxoATP_refine_033-FINAL.pdb"

Chain information for Ca_8oxoATP_refine_033-FINAL.pdb #3  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> mmaker #1 to #3

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker Ca_8oxoATP_refine_033-FINAL.pdb, chain A (#3) with ADPR-
TK2284-NEB7-5_refine_052.pdb, chain O (#1), sequence alignment score = 844.4  
RMSD between 156 pruned atom pairs is 0.545 angstroms; (across all 166 pairs:
1.002)  
  

> hide #2 models

Drag select of 14 residues  

> select clear

> dssp

> color #3 #0433ffff

> color #3 #0096ffff

> select clear

Drag select of 6 residues  

> select rib

Expected an objects specifier or a keyword  

> select ::name="RIB"

184 atoms, 184 bonds, 8 residues, 2 models selected  

> show sel & #1 atoms

> select clear

> ui tool show "Side View"

> show #2 models

> hide #2 models

> select :60

49 atoms, 40 bonds, 9 residues, 3 models selected  

> show sel & #1,3 atoms

> style sel & #1,3 stick

Changed 34 atom styles  

> select :134

48 atoms, 39 bonds, 9 residues, 3 models selected  

> show sel & #1,3 atoms

> select ~sel & ##selected

8666 atoms, 7979 bonds, 1844 residues, 3 models selected  

> select ~sel & ##selected

48 atoms, 39 bonds, 9 residues, 3 models selected  

> select up

347 atoms, 338 bonds, 55 residues, 3 models selected  

> select :135

47 atoms, 39 bonds, 8 residues, 3 models selected  

> show sel & #1,3 atoms

> style sel & #1,3 stick

Changed 30 atom styles  

> select #1/N:134@CB

1 atom, 1 residue, 1 model selected  

> select #1/N:134@CA

1 atom, 1 residue, 1 model selected  

> style sel stick

Changed 1 atom style  

> select clear

> select :134

48 atoms, 39 bonds, 9 residues, 3 models selected  

> hide sel & #1,3 atoms

Drag select of 2 residues, 1 atoms  

> select up

95 atoms, 96 bonds, 13 residues, 2 models selected  

> select up

2546 atoms, 2595 bonds, 334 residues, 2 models selected  

> select up

2582 atoms, 2629 bonds, 339 residues, 2 models selected  

> select clear

> show #1,3 atoms

> style #1,3 stick

Changed 5711 atom styles  

> select :138

52 atoms, 44 bonds, 8 residues, 3 models selected  

> show target m

> hide #2 models

> select clear

> hide #1,3 atoms

> select :138

52 atoms, 44 bonds, 8 residues, 3 models selected  

> show sel & #1,3 atoms

Drag select of 75 residues  

> select :138

52 atoms, 44 bonds, 8 residues, 3 models selected  

> show sel & #1,3 atoms

> select up

368 atoms, 372 bonds, 49 residues, 3 models selected  

> select down

52 atoms, 44 bonds, 8 residues, 3 models selected  

> select clear

> select :135-140

286 atoms, 275 bonds, 47 residues, 3 models selected  

> show sel & #1,3 atoms

> close

> close #

Expected a models specifier or a keyword  

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/ADPR-TK2284-NEB7-5_refine_052-coot-0.pdb

Chain information for ADPR-TK2284-NEB7-5_refine_052-coot-0.pdb #1  
---  
Chain | Description  
D | No description available  
E | No description available  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Drag select of 158 atoms, 17 bonds  

> select clear

> hide cartoons

> hide surfaces

> show cartoons

Computing secondary structure  

> hide surfaces

> hide atoms

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/8oxoATP +
> Ca/MyModel/Ca_8oxoATP_refine_033-FINAL.pdb"

Chain information for Ca_8oxoATP_refine_033-FINAL.pdb #2  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> hide #1 models

> select :137

43 atoms, 36 bonds, 7 residues, 2 models selected  

> select :91

56 atoms, 48 bonds, 8 residues, 2 models selected  

> show sel & #2 atoms

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Model-Removed-H.pdb

Chain information for Model-Removed-H.pdb #3  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> close

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Refine_61/ADPR-TK2284-NEB7-5_refine_061.pdb

Chain information for ADPR-TK2284-NEB7-5_refine_061.pdb #1  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> dssp

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/Comparison
> of Substrate Binding.cxs"

> view name session-start

opened ChimeraX session  

> show #!2 models

> hide #1 models

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Refine_61/ADPR-TK2284-NEB7-5_refine_061.pdb

Chain information for ADPR-TK2284-NEB7-5_refine_061.pdb #5  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> select add #2

2938 atoms, 2874 bonds, 482 residues, 1 model selected  

> show sel cartoons

> select #5/N

1273 atoms, 1298 bonds, 166 residues, 1 model selected  

> select #5/N #2

4211 atoms, 4172 bonds, 648 residues, 2 models selected  

> mmaker sele

> matchmaker sele

Missing or invalid "matchAtoms" argument: invalid atoms specifier  

> mmaker select

> matchmaker select

Missing or invalid "matchAtoms" argument: invalid atoms specifier  

> ui tool show Matchmaker

> matchmaker #5 & sel to #2 & sel ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker 2qjo(NadM).pdb, chain B (#2) with ADPR-
TK2284-NEB7-5_refine_061.pdb, chain N (#5), sequence alignment score = 380.183  
RMSD between 56 pruned atom pairs is 0.836 angstroms; (across all 146 pairs:
13.312)  
  

> select #2/B:219

11 atoms, 10 bonds, 1 residue, 1 model selected  

> show sel atoms

> close #1,5#2-4

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Refine_61/ADPR-TK2284-NEB7-5_refine_061.pdb

Chain information for ADPR-TK2284-NEB7-5_refine_061.pdb #1  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/PDB
> Files/2qjo(NadM).pdb"

2qjo(NadM).pdb title:  
Crystal structure of A bifunctional NMN adenylyltransferase/adp ribose
pyrophosphatase (nadm) complexed with adprp and nad from synechocystis SP.
[more info...]  
  
Chain information for 2qjo(NadM).pdb #2  
---  
Chain | Description | UniProt  
A B C | bifunctional NMN adenylyltransferase/nudix hydrolase | NADM_SYNY3 1-339  
  
Non-standard residues in 2qjo(NadM).pdb #2  
---  
APR — adenosine-5-diphosphoribose  
NAD — nicotinamide-adenine-dinucleotide  
POP — pyrophosphate 2-  
SO4 — sulfate ion  
  
26 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> select #2/C:315

5 atoms, 4 bonds, 1 residue, 1 model selected  

> select up

55 atoms, 55 bonds, 7 residues, 1 model selected  

> select up

264 atoms, 273 bonds, 30 residues, 1 model selected  

> select up

323 atoms, 333 bonds, 39 residues, 1 model selected  

> select up

2639 atoms, 2711 bonds, 327 residues, 1 model selected  

> delete select

Missing or invalid "atoms" argument: invalid atoms specifier  

> delete sel

> select #2/A:243

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select up

124 atoms, 123 bonds, 15 residues, 1 model selected  

> select up

2423 atoms, 2487 bonds, 303 residues, 1 model selected  

> delete sel

> select clear

> select #2/B:98

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select up

139 atoms, 140 bonds, 18 residues, 1 model selected  

> select up

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> select clear

Drag select of 125 atoms, 125 bonds  

> select clear

Drag select of 93 atoms, 95 bonds  

> delete sel

Drag select of 41 atoms, 39 bonds  

> delete sel

Drag select of 58 atoms, 56 bonds  

> delete sel

Drag select of 6 atoms, 4 bonds  

> delete sel

> select #1/N #2

4635 atoms, 4447 bonds, 835 residues, 2 models selected  

> ui tool show Matchmaker

> matchmaker #!2 & sel to #1 & sel ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain N (#1) with
2qjo(NadM).pdb, chain B (#2), sequence alignment score = 380.183  
RMSD between 56 pruned atom pairs is 0.836 angstroms; (across all 146 pairs:
13.312)  
  

> select clear

> select #2/B:96

7 atoms, 6 bonds, 1 residue, 1 model selected  

> select up

139 atoms, 140 bonds, 18 residues, 1 model selected  

> select up

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> select #1/N #2

4635 atoms, 4447 bonds, 835 residues, 2 models selected  

> select clear

> select #2/B:128

12 atoms, 12 bonds, 1 residue, 1 model selected  

> select up

37 atoms, 37 bonds, 4 residues, 1 model selected  

> select up

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> delete sel

> select clear

> select #2/A:329

11 atoms, 11 bonds, 1 residue, 1 model selected  

> select up

91 atoms, 94 bonds, 10 residues, 1 model selected  

> select up

258 atoms, 267 bonds, 29 residues, 1 model selected  

> delete sel

Drag select of 61 atoms, 60 bonds  

> delete sel

Drag select of 14 atoms, 8 bonds  

> delete sel

> select #1/A:4@C04

1 atom, 1 residue, 1 model selected  

> select up

14 atoms, 14 bonds, 1 residue, 1 model selected  

> delete sel

> save /Users/mbanco/Documents/Science/TK2284/Structures/Combined-
> TK2284-NadM.pdb

> save /Users/mbanco/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Combined-TK2284-NadM.pdb displayedOnly true

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Combined-TK2284-NadM.pdb

Summary of feedback from opening /Users/mbanco/Library/CloudStorage/OneDrive-
NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
NEB7-5/Combined-TK2284-NadM.pdb  
---  
warnings | Start residue of secondary structure not found: HELIX 1 1 SER L 17 LYS L 29 1 13  
Start residue of secondary structure not found: HELIX 2 2 VAL L 81 THR L 93 1
13  
Start residue of secondary structure not found: HELIX 3 3 ILE L 144 GLU L 146
1 3  
Start residue of secondary structure not found: HELIX 4 4 ALA L 147 ASN L 149
1 3  
End residue of secondary structure not found: HELIX 5 5 HIS L 156 ALA L 163 1
8  
Start residue of secondary structure not found: HELIX 6 6 ALA M 17 LYS M 29 1
13  
Start residue of secondary structure not found: HELIX 7 7 VAL M 81 THR M 93 1
13  
Start residue of secondary structure not found: HELIX 8 8 ILE M 144 GLU M 146
1 3  
Start residue of secondary structure not found: HELIX 9 9 ALA M 147 ASN M 149
1 3  
End residue of secondary structure not found: HELIX 10 10 HIS M 156 ALA M 163
1 8  
Start residue of secondary structure not found: HELIX 11 11 SER N 17 LYS N 29
1 13  
Start residue of secondary structure not found: HELIX 12 12 VAL N 81 THR N 93
1 13  
Start residue of secondary structure not found: HELIX 13 13 ILE N 144 GLU N
146 1 3  
Start residue of secondary structure not found: HELIX 14 14 ALA N 147 ASN N
149 1 3  
End residue of secondary structure not found: HELIX 15 15 HIS N 156 ALA N 163
1 8  
Start residue of secondary structure not found: HELIX 16 16 ALA O 17 ALA O 27
1 11  
Start residue of secondary structure not found: HELIX 17 17 GLU O 28 TYR O 30
1 3  
Start residue of secondary structure not found: HELIX 18 18 VAL O 81 THR O 93
1 13  
Start residue of secondary structure not found: HELIX 19 19 ILE O 144 GLU O
146 1 3  
Start residue of secondary structure not found: HELIX 20 20 ALA O 147 ASN O
149 1 3  
End residue of secondary structure not found: HELIX 21 21 HIS O 156 ALA O 163
1 8  
Start residue of secondary structure not found: SHEET 1 1 1 ASP L 2 LYS L 9 0  
Start residue of secondary structure not found: SHEET 2 2 1 GLY L 41 VAL L 49
0  
Start residue of secondary structure not found: SHEET 3 3 1 GLY L 53 ARG L 59
0  
End residue of secondary structure not found: SHEET 4 4 1 GLY L 72 PHE L 74 0  
Start residue of secondary structure not found: SHEET 5 5 1 ASP L 96 LEU L 102
0  
Start residue of secondary structure not found: SHEET 6 6 1 GLY L 104 TYR L
106 0  
Start residue of secondary structure not found: SHEET 7 7 1 THR L 117 ALA L
121 0  
Start residue of secondary structure not found: SHEET 8 8 1 PHE L 122 GLU L
127 0  
Start residue of secondary structure not found: SHEET 9 9 1 ALA L 136 PRO L
143 0  
4 messages similar to the above omitted  
End residue of secondary structure not found: SHEET 14 14 1 GLY M 72 PHE M 74
0  
Start residue of secondary structure not found: SHEET 15 15 1 LEU M 95 LEU M
102 0  
Start residue of secondary structure not found: SHEET 16 16 1 GLY M 104 TYR M
106 0  
Start residue of secondary structure not found: SHEET 17 17 1 THR M 117 ALA M
121 0  
Start residue of secondary structure not found: SHEET 18 18 1 PHE M 122 GLY M
128 0  
Start residue of secondary structure not found: SHEET 19 19 1 ALA M 136 PHE M
142 0  
4 messages similar to the above omitted  
End residue of secondary structure not found: SHEET 24 24 1 GLY N 72 PHE N 74
0  
Start residue of secondary structure not found: SHEET 25 25 1 LEU N 95 LEU N
102 0  
Start residue of secondary structure not found: SHEET 26 26 1 GLY N 104 TYR N
106 0  
Start residue of secondary structure not found: SHEET 27 27 1 THR N 117 ALA N
121 0  
Start residue of secondary structure not found: SHEET 28 28 1 PHE N 122 GLY N
128 0  
Start residue of secondary structure not found: SHEET 29 29 1 ALA N 136 PHE N
142 0  
4 messages similar to the above omitted  
End residue of secondary structure not found: SHEET 34 34 1 GLY O 72 PHE O 74
0  
Start residue of secondary structure not found: SHEET 35 35 1 LEU O 95 LEU O
102 0  
Start residue of secondary structure not found: SHEET 36 36 1 GLY O 104 TYR O
106 0  
Start residue of secondary structure not found: SHEET 37 37 1 THR O 117 ALA O
121 0  
Start residue of secondary structure not found: SHEET 38 38 1 PHE O 122 GLY O
128 0  
Start residue of secondary structure not found: SHEET 39 39 1 ALA O 136 PHE O
142 0  
Cannot find LINK/SSBOND residue CYS (39 )  
Cannot find LINK/SSBOND residue CYS (39 )  
Start residue of secondary structure not found: HELIX 1 1 SER L 17 LYS L 29 1
13  
Start residue of secondary structure not found: HELIX 2 2 VAL L 81 THR L 93 1
13  
Start residue of secondary structure not found: HELIX 3 3 ILE L 144 GLU L 146
1 3  
Start residue of secondary structure not found: HELIX 4 4 ALA L 147 ASN L 149
1 3  
Start residue of secondary structure not found: HELIX 5 5 HIS L 156 ALA L 163
1 8  
55 messages similar to the above omitted  
  
Chain information for Combined-TK2284-NadM.pdb  
---  
Chain | Description  
3.1/L | No description available  
3.1/M | No description available  
3.1/N | No description available  
3.1/O | No description available  
  
Computing secondary structure  

> hide #!3.1 models

> hide #1 models

> hide #!2 models

> hide #!3 models

> show #!3.1 models

> hide #!3 models

> show #!3 models

> close #3

> show #1 models

> show #!2 models

> select clear

> save /Users/mbanco/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Combined-TK2284-NadM.pdb

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Combined-TK2284-NadM.pdb

Summary of feedback from opening /Users/mbanco/Library/CloudStorage/OneDrive-
NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
NEB7-5/Combined-TK2284-NadM.pdb  
---  
warnings | Start residue of secondary structure not found: HELIX 1 1 SER L 17 LYS L 29 1 13  
Start residue of secondary structure not found: HELIX 2 2 VAL L 81 THR L 93 1
13  
Start residue of secondary structure not found: HELIX 3 3 ILE L 144 GLU L 146
1 3  
Start residue of secondary structure not found: HELIX 4 4 ALA L 147 ASN L 149
1 3  
Start residue of secondary structure not found: HELIX 5 5 HIS L 156 ALA L 163
1 8  
55 messages similar to the above omitted  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Chain information for Combined-TK2284-NadM.pdb  
---  
Chain | Description  
3.1/L | No description available  
3.1/M | No description available  
3.1/N | No description available  
3.1/O | No description available  
  

> hide #1 models

> hide #!2 models

> hide #!3 models

> show #!3 models

> hide #!3 models

> show #!3 models

> close #3

> show #!2 models

Drag select of 5 atoms  

> delete sel

> select add #2/B:834@O

1 atom, 1 residue, 1 model selected  

> select add #2/B:775@O

2 atoms, 2 residues, 1 model selected  

> select add #2/B:786@O

3 atoms, 3 residues, 1 model selected  

> select add #2/B:799@O

4 atoms, 4 residues, 1 model selected  

> select add #2/B:738@O

5 atoms, 5 residues, 1 model selected  

> select #2 HOH

Expected a keyword  

> select #2/B:HOH

136 atoms, 136 residues, 1 model selected  

> delete sel

> show #1 models

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/PDB
> Files/2qjo(NadM).pdb"

2qjo(NadM).pdb title:  
Crystal structure of A bifunctional NMN adenylyltransferase/adp ribose
pyrophosphatase (nadm) complexed with adprp and nad from synechocystis SP.
[more info...]  
  
Chain information for 2qjo(NadM).pdb #3  
---  
Chain | Description | UniProt  
A B C | bifunctional NMN adenylyltransferase/nudix hydrolase | NADM_SYNY3 1-339  
  
Non-standard residues in 2qjo(NadM).pdb #3  
---  
APR — adenosine-5-diphosphoribose  
NAD — nicotinamide-adenine-dinucleotide  
POP — pyrophosphate 2-  
SO4 — sulfate ion  
  
26 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> select #3/B:285

7 atoms, 6 bonds, 1 residue, 1 model selected  

> select up

88 atoms, 90 bonds, 10 residues, 1 model selected  

> select up

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> select up

2938 atoms, 2874 bonds, 482 residues, 1 model selected  

> select up

8622 atoms, 8541 bonds, 1321 residues, 1 model selected  

> select down

2938 atoms, 2874 bonds, 482 residues, 1 model selected  

> delete sel

> select #3/A:9

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select up

69 atoms, 71 bonds, 8 residues, 1 model selected  

> select up

2423 atoms, 2487 bonds, 303 residues, 1 model selected  

> select up

2432 atoms, 2495 bonds, 304 residues, 1 model selected  

> delete sel

Drag select of 148 atoms, 34 residues, 132 bonds  

> delete sel

> select #1/L #3

4080 atoms, 4024 bonds, 3 pseudobonds, 644 residues, 4 models selected  

> ui tool show Matchmaker

> matchmaker #!3 to #1 ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain L (#1) with
2qjo(NadM).pdb, chain C (#3), sequence alignment score = 419.832  
RMSD between 91 pruned atom pairs is 0.910 angstroms; (across all 150 pairs:
17.789)  
  

> matchmaker #!3 to #1 ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain L (#1) with
2qjo(NadM).pdb, chain C (#3), sequence alignment score = 419.832  
RMSD between 91 pruned atom pairs is 0.910 angstroms; (across all 150 pairs:
17.789)  
  

> select clear

> select #3/C:177

5 atoms, 4 bonds, 1 residue, 1 model selected  

> select up

171 atoms, 174 bonds, 20 residues, 1 model selected  

> select up

1560 atoms, 1605 bonds, 190 residues, 1 model selected  

> select up

1579 atoms, 1624 bonds, 193 residues, 1 model selected  

> select down

1560 atoms, 1605 bonds, 190 residues, 1 model selected  

> delete sel

> select #3/B:HOH

Nothing selected  

> select #3:HOH

154 atoms, 154 residues, 1 model selected  

> delete atoms sel

> delete bonds sel

Drag select of 52 atoms, 56 bonds  

> select up

53 atoms, 56 bonds, 2 residues, 1 model selected  

> select down

52 atoms, 56 bonds, 2 residues, 1 model selected  

> delete sel

> select clear

> select #3/C:603@O7N

1 atom, 1 residue, 1 model selected  

> delete sel

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select up

11 atoms, 11 bonds, 1 residue, 1 model selected  

> select up

76 atoms, 76 bonds, 10 residues, 1 model selected  

> select up

284 atoms, 289 bonds, 39 residues, 1 model selected  

> select up

293 atoms, 297 bonds, 40 residues, 1 model selected  

> select up

767 atoms, 781 bonds, 101 residues, 1 model selected  

> delete sel

> select #3/C:319

5 atoms, 4 bonds, 1 residue, 1 model selected  

> select up

55 atoms, 55 bonds, 7 residues, 1 model selected  

> select up

264 atoms, 273 bonds, 30 residues, 1 model selected  

> select up

300 atoms, 312 bonds, 31 residues, 1 model selected  

> select down

264 atoms, 273 bonds, 30 residues, 1 model selected  

> delete sel

> select :RIB

42 atoms, 42 bonds, 3 residues, 1 model selected  

> delete sel

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/PDB
> Files/2qjo(NadM) copy.pdb"

2qjo(NadM) copy.pdb title:  
Crystal structure of A bifunctional NMN adenylyltransferase/adp ribose
pyrophosphatase (nadm) complexed with adprp and nad from synechocystis SP.
[more info...]  
  
Chain information for 2qjo(NadM) copy.pdb #4  
---  
Chain | Description | UniProt  
A B C | bifunctional NMN adenylyltransferase/nudix hydrolase | NADM_SYNY3 1-339  
  
Non-standard residues in 2qjo(NadM) copy.pdb #4  
---  
APR — adenosine-5-diphosphoribose  
NAD — nicotinamide-adenine-dinucleotide  
POP — pyrophosphate 2-  
SO4 — sulfate ion  
  
26 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> select #4/C:90

5 atoms, 4 bonds, 1 residue, 1 model selected  

> select up

139 atoms, 140 bonds, 18 residues, 1 model selected  

> select up

2375 atoms, 2438 bonds, 297 residues, 1 model selected  

> select up

2384 atoms, 2446 bonds, 298 residues, 1 model selected  

> select up

2639 atoms, 2711 bonds, 327 residues, 1 model selected  

> select up

2774 atoms, 2806 bonds, 376 residues, 1 model selected  

> select up

8622 atoms, 8541 bonds, 1321 residues, 1 model selected  

> select down

2774 atoms, 2806 bonds, 376 residues, 1 model selected  

> delete sel

> select #4/A:243

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select up

124 atoms, 123 bonds, 15 residues, 1 model selected  

> select up

2423 atoms, 2487 bonds, 303 residues, 1 model selected  

> select up

2432 atoms, 2495 bonds, 304 residues, 1 model selected  

> select up

2681 atoms, 2754 bonds, 332 residues, 1 model selected  

> select up

2910 atoms, 2861 bonds, 463 residues, 1 model selected  

> select up

5848 atoms, 5735 bonds, 945 residues, 1 model selected  

> select down

2910 atoms, 2861 bonds, 463 residues, 1 model selected  

> delete sel

> select #1/O #4

4233 atoms, 4194 bonds, 649 residues, 2 models selected  

> ui tool show Matchmaker

> matchmaker #!2-4 & sel to #1 & sel ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain O (#1) with 2qjo(NadM)
copy.pdb, chain B (#4), sequence alignment score = 367.437  
RMSD between 65 pruned atom pairs is 0.736 angstroms; (across all 143 pairs:
15.181)  
  

> matchmaker #!2-4 & sel to #1 & sel ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain O (#1) with 2qjo(NadM)
copy.pdb, chain B (#4), sequence alignment score = 367.437  
RMSD between 65 pruned atom pairs is 0.736 angstroms; (across all 143 pairs:
15.181)  
  

> select clear

> select #4/B:176

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select up

171 atoms, 174 bonds, 20 residues, 1 model selected  

> select up

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> select up

2938 atoms, 2874 bonds, 482 residues, 1 model selected  

> select up

8562 atoms, 8106 bonds, 1648 residues, 4 models selected  

> select clear

> select #4/B:59

5 atoms, 4 bonds, 1 residue, 1 model selected  

> select up

87 atoms, 87 bonds, 11 residues, 1 model selected  

> select up

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> select up

2938 atoms, 2874 bonds, 482 residues, 1 model selected  

> select down

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> select up

2938 atoms, 2874 bonds, 482 residues, 1 model selected  

> select down

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> delete sel

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select up

44 atoms, 48 bonds, 1 residue, 1 model selected  

> delete sel

Drag select of 19 atoms, 12 bonds  

> delete sel

> select #4:HOH

137 atoms, 137 residues, 1 model selected  

> delete sel

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/PDB
> Files/2qjo(NadM) copy 2.pdb"

2qjo(NadM) copy 2.pdb title:  
Crystal structure of A bifunctional NMN adenylyltransferase/adp ribose
pyrophosphatase (nadm) complexed with adprp and nad from synechocystis SP.
[more info...]  
  
Chain information for 2qjo(NadM) copy 2.pdb #5  
---  
Chain | Description | UniProt  
A B C | bifunctional NMN adenylyltransferase/nudix hydrolase | NADM_SYNY3 1-339  
  
Non-standard residues in 2qjo(NadM) copy 2.pdb #5  
---  
APR — adenosine-5-diphosphoribose  
NAD — nicotinamide-adenine-dinucleotide  
POP — pyrophosphate 2-  
SO4 — sulfate ion  
  
26 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> select #5/A:206

5 atoms, 4 bonds, 1 residue, 1 model selected  

> select up

76 atoms, 76 bonds, 10 residues, 1 model selected  

> select up

2423 atoms, 2487 bonds, 303 residues, 1 model selected  

> select up

2432 atoms, 2495 bonds, 304 residues, 1 model selected  

> select up

2681 atoms, 2754 bonds, 332 residues, 1 model selected  

> select up

2910 atoms, 2861 bonds, 463 residues, 1 model selected  

> select up

8622 atoms, 8541 bonds, 1321 residues, 1 model selected  

> select down

2910 atoms, 2861 bonds, 463 residues, 1 model selected  

> delete sel

> select #5/B:178

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select up

171 atoms, 174 bonds, 20 residues, 1 model selected  

> select up

2702 atoms, 2775 bonds, 336 residues, 1 model selected  

> select up

2938 atoms, 2874 bonds, 482 residues, 1 model selected  

> delete sel

> select #1/M #5

4014 atoms, 4070 bonds, 1 pseudobond, 543 residues, 4 models selected  

> ui tool show Matchmaker

> matchmaker #!5 & sel to #1 & sel ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain M (#1) with 2qjo(NadM)
copy 2.pdb, chain C (#5), sequence alignment score = 384.071  
RMSD between 83 pruned atom pairs is 0.845 angstroms; (across all 143 pairs:
16.080)  
  

> matchmaker #!5 & sel to #1 & sel ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain M (#1) with 2qjo(NadM)
copy 2.pdb, chain C (#5), sequence alignment score = 384.071  
RMSD between 83 pruned atom pairs is 0.845 angstroms; (across all 143 pairs:
16.080)  
  

> select clear

> select #5/C:95

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select up

139 atoms, 140 bonds, 18 residues, 1 model selected  

> select up

2375 atoms, 2438 bonds, 297 residues, 1 model selected  

> select up

2384 atoms, 2446 bonds, 298 residues, 1 model selected  

> select up

2639 atoms, 2711 bonds, 327 residues, 1 model selected  

> select up

2774 atoms, 2806 bonds, 376 residues, 1 model selected  

> select down

2639 atoms, 2711 bonds, 327 residues, 1 model selected  

> select up

2774 atoms, 2806 bonds, 376 residues, 1 model selected  

> select down

2639 atoms, 2711 bonds, 327 residues, 1 model selected  

> select up

2774 atoms, 2806 bonds, 376 residues, 1 model selected  

> select down

2639 atoms, 2711 bonds, 327 residues, 1 model selected  

> delete sel

Drag select of 54 atoms, 56 bonds  

> delete sel

> select #5:HOH

45 atoms, 45 residues, 1 model selected  

> delete sel

> select clear

> save /Users/mbanco/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Combined-TK2284-NadM(1).pdb

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Combined-TK2284-NadM(1).pdb

Summary of feedback from opening /Users/mbanco/Library/CloudStorage/OneDrive-
NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
NEB7-5/Combined-TK2284-NadM(1).pdb  
---  
warnings | Start residue of secondary structure not found: HELIX 1 1 SER L 17 LYS L 29 1 13  
Start residue of secondary structure not found: HELIX 2 2 VAL L 81 THR L 93 1
13  
Start residue of secondary structure not found: HELIX 3 3 ILE L 144 GLU L 146
1 3  
Start residue of secondary structure not found: HELIX 4 4 ALA L 147 ASN L 149
1 3  
Start residue of secondary structure not found: HELIX 5 5 HIS L 156 ALA L 163
1 8  
235 messages similar to the above omitted  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Chain information for Combined-TK2284-NadM(1).pdb  
---  
Chain | Description  
6.1/L | No description available  
6.1/M | No description available  
6.1/N | No description available  
6.1/O | No description available  
  

> hide #1 models

> hide #!2 models

> hide #!3 models

> hide #!4 models

> hide #!5 models

> hide #6.1 models

> show #6.1 models

> hide #6.2 models

> show #6.2 models

> hide #6.3 models

> show #6.3 models

> hide #6.4 models

> show #6.4 models

> hide #6.2 models

> show #6.2 models

> hide #6.2 models

> show #6.2 models

> hide #6.2 models

> show #6.2 models

> hide #6.2 models

> show #6.2 models

> hide #6.2 models

> show #6.2 models

> close #6

> show #1 models

> show #!2 models

> show #!3 models

> show #!4 models

> show #!5 models

> hide #!2 models

> show #!2 models

> hide #!2 models

> show #!2 models

> select #2:HOH

150 atoms, 150 residues, 1 model selected  

> delete sel

> save /Users/mbanco/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Combined-TK2284-NadM(1).pdb

> combine #1 #2 #3 #4 #5 name New

Remapping chain ID 'B' in 2qjo(NadM).pdb #2 to 'E'  
Remapping chain ID 'C' in 2qjo(NadM).pdb #3 to 'F'  
Remapping chain ID 'B' in 2qjo(NadM) copy.pdb #4 to 'G'  
Remapping chain ID 'C' in 2qjo(NadM) copy 2.pdb #5 to 'H'  

> hide #1 models

> hide #!2 models

> hide #!3 models

> hide #!4 models

> hide #!6 models

> hide #!5 models

> show #!6 models

> color #6 #7a81ffff

> save /Users/mbanco/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Combined-TK2284-NadM(2).pdb models #6

> close #1,6#2-5

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Manuscript/TK2284 Structure
> Manuscript/TK2284-Ribose_Refine_61/ADPR-TK2284-NEB7-5_refine_061.pdb"

Chain information for ADPR-TK2284-NEB7-5_refine_061.pdb #1  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> dssp

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/8oxoATP +
> Ca/MyModel/Ca_8oxoATP_refine_033-FINAL.pdb"

Chain information for Ca_8oxoATP_refine_033-FINAL.pdb #2  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> mmaker #1 to #2

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker Ca_8oxoATP_refine_033-FINAL.pdb, chain A (#2) with ADPR-
TK2284-NEB7-5_refine_061.pdb, chain O (#1), sequence alignment score = 842.6  
RMSD between 156 pruned atom pairs is 0.544 angstroms; (across all 166 pairs:
1.003)  
  

> dssp

> select add #1

5458 atoms, 5210 bonds, 1018 residues, 1 model selected  

> show sel atoms

> hide #1 models

> show #1 models

> select subtract #1

Nothing selected  

> undo

> show #1 models

> undo

> select clear

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/PDB
> Files/2qjo(NadM).pdb"

2qjo(NadM).pdb title:  
Crystal structure of A bifunctional NMN adenylyltransferase/adp ribose
pyrophosphatase (nadm) complexed with adprp and nad from synechocystis SP.
[more info...]  
  
Chain information for 2qjo(NadM).pdb #3  
---  
Chain | Description | UniProt  
A B C | bifunctional NMN adenylyltransferase/nudix hydrolase | NADM_SYNY3 1-339  
  
Non-standard residues in 2qjo(NadM).pdb #3  
---  
APR — adenosine-5-diphosphoribose  
NAD — nicotinamide-adenine-dinucleotide  
POP — pyrophosphate 2-  
SO4 — sulfate ion  
  
26 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> select #3/C:315

5 atoms, 4 bonds, 1 residue, 1 model selected  

> select up

55 atoms, 55 bonds, 7 residues, 1 model selected  

> select up

264 atoms, 273 bonds, 30 residues, 1 model selected  

> select up

323 atoms, 333 bonds, 39 residues, 1 model selected  

> select up

2639 atoms, 2711 bonds, 327 residues, 1 model selected  

> select up

2774 atoms, 2806 bonds, 376 residues, 1 model selected  

> select up

8622 atoms, 8541 bonds, 1321 residues, 1 model selected  

> select down

2774 atoms, 2806 bonds, 376 residues, 1 model selected  

> delete sel

> select #3/A:208

7 atoms, 6 bonds, 1 residue, 1 model selected  

> select up

76 atoms, 76 bonds, 10 residues, 1 model selected  

> select up

2423 atoms, 2487 bonds, 303 residues, 1 model selected  

> select up

2432 atoms, 2495 bonds, 304 residues, 1 model selected  

> select up

2681 atoms, 2754 bonds, 332 residues, 1 model selected  

> select up

2910 atoms, 2861 bonds, 463 residues, 1 model selected  

> select up

5848 atoms, 5735 bonds, 945 residues, 1 model selected  

> select down

2910 atoms, 2861 bonds, 463 residues, 1 model selected  

> delete sel

> hide #2 models

> select #1/N #3

4211 atoms, 4172 bonds, 648 residues, 2 models selected  

> ui tool show Matchmaker

> matchmaker #!3 & sel to #1 & sel ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain N (#1) with
2qjo(NadM).pdb, chain B (#3), sequence alignment score = 380.183  
RMSD between 56 pruned atom pairs is 0.836 angstroms; (across all 146 pairs:
13.312)  
  

> matchmaker #!3 & sel to #1 & sel ssFraction 0.7122

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.7122  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker ADPR-TK2284-NEB7-5_refine_061.pdb, chain N (#1) with
2qjo(NadM).pdb, chain B (#3), sequence alignment score = 380.183  
RMSD between 56 pruned atom pairs is 0.836 angstroms; (across all 146 pairs:
13.312)  
  

> show #2 models

> hide #1 models

> select clear

> show #1 models

> hide #2 models

> show #2 models

> hide #2 models

> show #2 models

> hide #!3 models

> show #!3 models

> hide #2 models

> show #2 models

> hide #!3 models

> show #!3 models

> hide #2 models

> show #1#!3 atoms

> show #2 models

> hide #2 models

> hide #1 models

> show #2 models

> undo

> hide #!3 models

> hide #1 models

> open /Users/mbanco/Downloads/4JZU.pdb

4JZU.pdb title:  
Crystal structure of the bacillus subtilis pyrophosphohydrolase bsrpph bound
to A non-hydrolysable triphosphorylated dinucleotide RNA (PCP- PGPG) - first
guanosine residue In guanosine binding pocket [more info...]  
  
Chain information for 4JZU.pdb #4  
---  
Chain | Description | UniProt  
A B | RNA pyrophosphohydrolase | YTKD_BACSU 1-158  
C | RNA (5'-R(*(GCP)P*G)-3') |   
  
Non-standard residues in 4JZU.pdb #4  
---  
EPE — 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid (HEPES)  
GCP — phosphomethylphosphonic acid guanylate ester  
  

> view #4 clip false

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/PDB
> Files/2xsq(NUDT16).pdb"

2xsq(NUDT16).pdb title:  
Crystal structure of human nudix motif 16 (NUDT16) In complex with imp and
magnesium [more info...]  
  
Chain information for 2xsq(NUDT16).pdb #5  
---  
Chain | Description | UniProt  
A | U8 snoRNA-decapping enzyme | NUD16_HUMAN 1-195  
  
Non-standard residues in 2xsq(NUDT16).pdb #5  
---  
CL — chloride ion  
IMP — inosinic acid  
MG — magnesium ion  
  
27 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> close #4

> view #5 clip false

> close #5

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/PDB
> Files/5bon(NUDT15).pdb"

5bon(NUDT15).pdb title:  
Crystal structure of human NUDT15 (MTH2) [more info...]  
  
Chain information for 5bon(NUDT15).pdb #4  
---  
Chain | Description | UniProt  
A B C D E F G H | probable 8-oxo-DGTP diphosphatase NUDT15 | NUD15_HUMAN 1-164  
  
Non-standard residues in 5bon(NUDT15).pdb #4  
---  
MG — magnesium ion  
  
58 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  

> view #4 clip false

> select add #4

11037 atoms, 10194 bonds, 166 pseudobonds, 2370 residues, 2 models selected  

> hide sel cartoons

> show sel cartoons

> hide sel atoms

> close #4

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structural Comparisons/PDB
> Files/3bm4(NUDT5).pdb"

3bm4(NUDT5).pdb title:  
Crystal structure of human adp-ribose pyrophosphatase NUDT5 In complex with
magnesium and ampcpr [more info...]  
  
Chain information for 3bm4(NUDT5).pdb #4  
---  
Chain | Description | UniProt  
A B | adp-sugar pyrophosphatase | NUDT5_HUMAN 1-210  
  
Non-standard residues in 3bm4(NUDT5).pdb #4  
---  
ADV — α-β methylene adp-ribose (ampcpr; {[5-(6-amino-
purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-
phosphorylmethyl}-phosphonic acid mono-(3,4,5-trihydroxy-tetrahydro-
furan-2-ylmethyl) ester)  
MG — magnesium ion  
  

> view #4 clip false

> hide #!4 models

> show #1 models

> view #1 clip false

> dssp

> select #1/A:4@O09

1 atom, 1 residue, 1 model selected  

> select up

14 atoms, 14 bonds, 1 residue, 1 model selected  

> ui tool show Contacts

> contacts sel ignoreHiddenModels true

38 contacts  

> contacts sel ignoreHiddenModels true

38 contacts  

> close #5

> ui tool show H-Bonds

> hbonds sel restrict cross interModel false intraRes false reveal true

18 hydrogen bonds found  

> hbonds sel restrict cross interModel false intraRes false reveal true

18 hydrogen bonds found  

> fetch 3X0S

Unknown command: fetch 3X0S  

> getcrd 3X0S

Missing or invalid "atoms" argument: invalid atom specifier  

> ui tool show "Similar Structures"

You must press the similar structures Search button before you can open
matching structures.  

> foldseek #1/N

Not saving entity_poly_seq for non-authoritative sequences  

Found 383 similar structures to ADPR-TK2284-NEB7-5_refine_061.pdb #1/N in pdb
database using foldseek, name fs1  

> open 3gz8

Summary of feedback from opening 3gz8 fetched from pdb  
---  
notes | Fetching compressed mmCIF 3gz8 from http://files.rcsb.org/download/3gz8.cif  
Fetching CCD APR from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/R/APR/APR.cif  
  
3gz8 title:  
Cocrystal structure of NUDIX domain of Shewanella oneidensis NrtR complexed
with ADP ribose [more info...]  
  
Chain information for 3gz8 #5  
---  
Chain | Description | UniProt  
A B C D | MutT/nudix family protein | Q8EFJ3_SHEON 1-159  
  
Non-standard residues in 3gz8 #5  
---  
APR — adenosine-5-diphosphoribose  
  
3gz8 mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
Deleted 3 extra chains, 5 C-terminal residues, 2 N-terminal residues, 256 non-
polymer residues more than 3.0 Angstroms away.  
Alignment of 3gz8 chain D to query has RMSD 0.874 using 96 of 139 paired
residues within cutoff distance 2.0  

> open 3i9x

Summary of feedback from opening 3i9x fetched from pdb  
---  
note | Fetching compressed mmCIF 3i9x from http://files.rcsb.org/download/3i9x.cif  
  
3i9x title:  
Crystal structure of a mutT/nudix family protein from Listeria innocua [more
info...]  
  
Chain information for 3i9x #6  
---  
Chain | Description | UniProt  
A | mutT/nudix family protein | Q92EH0_LISIN 2-177  
  
Non-standard residues in 3i9x #6  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
  
3i9x mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
  
Deleted 11 C-terminal residues, 7 non-polymer residues more than 3.0 Angstroms
away.  
Alignment of 3i9x chain A to query has RMSD 0.876 using 85 of 118 paired
residues within cutoff distance 2.0  

> hide #5 models

> open 3cng

Summary of feedback from opening 3cng fetched from pdb  
---  
note | Fetching compressed mmCIF 3cng from http://files.rcsb.org/download/3cng.cif  
  
3cng title:  
Crystal structure of NUDIX hydrolase from Nitrosomonas europaea [more info...]  
  
Chain information for 3cng #7  
---  
Chain | Description | UniProt  
A B C D | NUDIX hydrolase | Q82VD6_NITEU 1-185  
  
Non-standard residues in 3cng #7  
---  
CL — chloride ion  
EDO — 1,2-ethanediol (ethylene glycol)  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
NA — sodium ion  
ZN — zinc ion  
  
3cng mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
23 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 3 extra chains, 20 C-terminal residues, 29 N-terminal residues, 316
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 3cng chain B to query has RMSD 1.02 using 93 of 125 paired
residues within cutoff distance 2.0  

> hide #!1 models

> hide #6 models

> close #6

> close #7

> open 2fml

Summary of feedback from opening 2fml fetched from pdb  
---  
note | Fetching compressed mmCIF 2fml from http://files.rcsb.org/download/2fml.cif  
  
2fml title:  
Crystal structure of MutT/nudix family protein from Enterococcus faecalis
[more info...]  
  
Chain information for 2fml #6  
---  
Chain | Description  
A B | MutT/nudix family protein  
  
Non-standard residues in 2fml #6  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
  
12 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 68 C-terminal residues, 13 N-terminal residues, 201
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 2fml chain A to query has RMSD 0.614 using 101 of 146 paired
residues within cutoff distance 2.0  

> close #6

> open 2yyh

Summary of feedback from opening 2yyh fetched from pdb  
---  
note | Fetching compressed mmCIF 2yyh from http://files.rcsb.org/download/2yyh.cif  
  
2yyh title:  
Crystal structure of Nudix family protein from Aquifex aeolicus [more info...]  
  
Chain information for 2yyh #6  
---  
Chain | Description | UniProt  
A B C D | 8-OXO-dGTPase domain | O67435_AQUAE 1-139  
  
2yyh mmCIF Assemblies  
---  
1| author_defined_assembly  
2| author_defined_assembly  
  
Deleted 3 extra chains, 6 C-terminal residues, 452 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 2yyh chain B to query has RMSD 0.759 using 103 of 126 paired
residues within cutoff distance 2.0  

> show #!1 models

> close #6

> open 2qjt

Summary of feedback from opening 2qjt fetched from pdb  
---  
note | Fetching compressed mmCIF 2qjt from http://files.rcsb.org/download/2qjt.cif  
  
2qjt title:  
Crystal structure of a bifunctional NMN adenylyltransferase/ADP ribose
pyrophosphatase complexed with AMP and MN ion from Francisella tularensis
[more info...]  
  
Chain information for 2qjt #6  
---  
Chain | Description | UniProt  
A B | Nicotinamide-nucleotide adenylyltransferase | Q5NHR1_FRATT 1-347  
  
Non-standard residues in 2qjt #6  
---  
AMP — adenosine monophosphate  
MN — manganese (II) ion  
  
Deleted 1 extra chains, 7 C-terminal residues, 179 N-terminal residues, 332
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 2qjt chain A to query has RMSD 0.728 using 96 of 131 paired
residues within cutoff distance 2.0  

> open 2r5w

Summary of feedback from opening 2r5w fetched from pdb  
---  
note | Fetching compressed mmCIF 2r5w from http://files.rcsb.org/download/2r5w.cif  
  
2r5w title:  
Crystal structure of a bifunctional NMN adenylyltransferase/ADP ribose
pyrophosphatase from Francisella tularensis [more info...]  
  
Chain information for 2r5w #7  
---  
Chain | Description | UniProt  
A B | Nicotinamide-nucleotide adenylyltransferase | Q5NHR1_FRATT 1-347  
  
Non-standard residues in 2r5w #7  
---  
CL — chloride ion  
MG — magnesium ion  
  
Deleted 1 extra chains, 7 C-terminal residues, 183 N-terminal residues, 360
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 2r5w chain A to query has RMSD 0.744 using 97 of 137 paired
residues within cutoff distance 2.0  

> hide #!1 models

> hide #!6 models

> show #!6 models

> hide #!7 models

> show #!1 models

> show #!7 models

> close #7

> open 3i9x

3i9x title:  
Crystal structure of a mutT/nudix family protein from Listeria innocua [more
info...]  
  
Chain information for 3i9x #7  
---  
Chain | Description | UniProt  
A | mutT/nudix family protein | Q92EH0_LISIN 2-177  
  
Non-standard residues in 3i9x #7  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
  
3i9x mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
  
Deleted 11 C-terminal residues, 7 non-polymer residues more than 3.0 Angstroms
away.  
Alignment of 3i9x chain A to query has RMSD 0.876 using 85 of 118 paired
residues within cutoff distance 2.0  

> hide #!6 models

> close #7#6

> open 3cng

3cng title:  
Crystal structure of NUDIX hydrolase from Nitrosomonas europaea [more info...]  
  
Chain information for 3cng #6  
---  
Chain | Description | UniProt  
A B C D | NUDIX hydrolase | Q82VD6_NITEU 1-185  
  
Non-standard residues in 3cng #6  
---  
CL — chloride ion  
EDO — 1,2-ethanediol (ethylene glycol)  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
NA — sodium ion  
ZN — zinc ion  
  
3cng mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
23 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 3 extra chains, 20 C-terminal residues, 29 N-terminal residues, 316
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 3cng chain B to query has RMSD 1.02 using 93 of 125 paired
residues within cutoff distance 2.0  

> close #6

> open 3gz5

Summary of feedback from opening 3gz5 fetched from pdb  
---  
note | Fetching compressed mmCIF 3gz5 from http://files.rcsb.org/download/3gz5.cif  
  
3gz5 title:  
Crystal structure of Shewanella oneidensis NrtR [more info...]  
  
Chain information for 3gz5 #6  
---  
Chain | Description | UniProt  
A B | MutT/nudix family protein | Q8EFJ3_SHEON 1-237  
  
Non-standard residues in 3gz5 #6  
---  
NA — sodium ion  
  
Deleted 1 extra chains, 84 C-terminal residues, 2 N-terminal residues, 188
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 3gz5 chain B to query has RMSD 1.02 using 87 of 116 paired
residues within cutoff distance 2.0  

> open 2qjo

Summary of feedback from opening 2qjo fetched from pdb  
---  
notes | Fetching compressed mmCIF 2qjo from http://files.rcsb.org/download/2qjo.cif  
Fetching CCD POP from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/P/POP/POP.cif  
  
2qjo title:  
crystal structure of a bifunctional NMN adenylyltransferase/ADP ribose
pyrophosphatase (NadM) complexed with ADPRP and NAD from Synechocystis sp.
[more info...]  
  
Chain information for 2qjo #7  
---  
Chain | Description | UniProt  
A B C | Bifunctional NMN adenylyltransferase/Nudix hydrolase | NADM_SYNY3 1-339  
  
Non-standard residues in 2qjo #7  
---  
APR — adenosine-5-diphosphoribose  
NAD — nicotinamide-adenine-dinucleotide  
POP — pyrophosphate 2-  
SO4 — sulfate ion  
  
2qjo mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
  
26 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 2 extra chains, 6 C-terminal residues, 179 N-terminal residues, 266
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 2qjo chain B to query has RMSD 0.971 using 94 of 138 paired
residues within cutoff distance 2.0  

> close #6-7

> open 3gz5

3gz5 title:  
Crystal structure of Shewanella oneidensis NrtR [more info...]  
  
Chain information for 3gz5 #6  
---  
Chain | Description | UniProt  
A B | MutT/nudix family protein | Q8EFJ3_SHEON 1-237  
  
Non-standard residues in 3gz5 #6  
---  
NA — sodium ion  
  
Deleted 1 extra chains, 84 C-terminal residues, 2 N-terminal residues, 188
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 3gz5 chain B to query has RMSD 1.02 using 87 of 116 paired
residues within cutoff distance 2.0  

> open 6nci

Summary of feedback from opening 6nci fetched from pdb  
---  
notes | Fetching compressed mmCIF 6nci from http://files.rcsb.org/download/6nci.cif  
Fetching CCD PEG from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/G/PEG/PEG.cif  
Fetching CCD RB5 from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/5/RB5/RB5.cif  
  
6nci title:  
Crystal structure of CDP-Chase: Vector data collection [more info...]  
  
Chain information for 6nci #7  
---  
Chain | Description | UniProt  
A B | Phosphohydrolase (MutT/nudix family protein) | Q81EE8_BACCR 1-205  
  
Non-standard residues in 6nci #7  
---  
PEG — di(hydroxyethyl)ether  
PO4 — phosphate ion  
RB5 — D-ribose  
SO4 — sulfate ion  
  
14 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 14 C-terminal residues, 31 N-terminal residues, 207
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 6nci chain B to query has RMSD 1.1 using 75 of 137 paired
residues within cutoff distance 2.0  

> close #6

> hide #!1 models

> open 6nch

Summary of feedback from opening 6nch fetched from pdb  
---  
note | Fetching compressed mmCIF 6nch from http://files.rcsb.org/download/6nch.cif  
  
6nch title:  
Crystal structure of CDP-Chase: Raster data collection [more info...]  
  
Chain information for 6nch #6  
---  
Chain | Description | UniProt  
A B | Phosphohydrolase (MutT/nudix family protein) | Q81EE8_BACCR 1-205  
  
Non-standard residues in 6nch #6  
---  
PO4 — phosphate ion  
RB5 — D-ribose  
SO4 — sulfate ion  
  
42 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 14 C-terminal residues, 31 N-terminal residues, 283
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 6nch chain B to query has RMSD 1.1 using 74 of 136 paired
residues within cutoff distance 2.0  

> open 5bs6

Summary of feedback from opening 5bs6 fetched from pdb  
---  
note | Fetching compressed mmCIF 5bs6 from http://files.rcsb.org/download/5bs6.cif  
  
5bs6 title:  
Apo structure of transcriptional factor AraR from Bacteroides thetaiotaomicron
VPI [more info...]  
  
Chain information for 5bs6 #8  
---  
Chain | Description | UniProt  
A B C D | transcriptional regulator AraR | Q8AAV8_BACTN 1-225  
  
Non-standard residues in 5bs6 #8  
---  
EDO — 1,2-ethanediol (ethylene glycol)  
  
5bs6 mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
Deleted 3 extra chains, 86 C-terminal residues, 7 N-terminal residues, 227
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 5bs6 chain B to query has RMSD 1.04 using 87 of 117 paired
residues within cutoff distance 2.0  

> open 3gg6

Summary of feedback from opening 3gg6 fetched from pdb  
---  
note | Fetching compressed mmCIF 3gg6 from http://files.rcsb.org/download/3gg6.cif  
  
3gg6 title:  
Crystal structure of the NUDIX domain of human NUDT18 [more info...]  
  
Chain information for 3gg6 #9  
---  
Chain | Description | UniProt  
A | Nucleoside diphosphate-linked moiety X motif 18 | NUD18_HUMAN 26-179  
  
14 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 13 C-terminal residues, 68 non-polymer residues more than 3.0
Angstroms away.  
Alignment of 3gg6 chain A to query has RMSD 0.999 using 84 of 124 paired
residues within cutoff distance 2.0  

> open 6nci

6nci title:  
Crystal structure of CDP-Chase: Vector data collection [more info...]  
  
Chain information for 6nci #10  
---  
Chain | Description | UniProt  
A B | Phosphohydrolase (MutT/nudix family protein) | Q81EE8_BACCR 1-205  
  
Non-standard residues in 6nci #10  
---  
PEG — di(hydroxyethyl)ether  
PO4 — phosphate ion  
RB5 — D-ribose  
SO4 — sulfate ion  
  
14 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 14 C-terminal residues, 31 N-terminal residues, 164
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 6nci chain A to query has RMSD 0.962 using 66 of 140 paired
residues within cutoff distance 2.0  

> close #9#6-8

> open 1vcd

Summary of feedback from opening 1vcd fetched from pdb  
---  
note | Fetching compressed mmCIF 1vcd from http://files.rcsb.org/download/1vcd.cif  
  
1vcd title:  
Crystal Structure of a T.thermophilus HB8 Ap6A hydrolase Ndx1 [more info...]  
  
Chain information for 1vcd #6  
---  
Chain | Description | UniProt  
A B | Ndx1 | Q75UV1_THETH 1-126  
  
Non-standard residues in 1vcd #6  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
SO4 — sulfate ion  
  
1vcd mmCIF Assemblies  
---  
1| author_defined_assembly  
2| author_defined_assembly  
  
Deleted 1 extra chains, 118 non-polymer residues more than 3.0 Angstroms away.  
Alignment of 1vcd chain A to query has RMSD 0.947 using 76 of 120 paired
residues within cutoff distance 2.0  

> open 1sz3

Summary of feedback from opening 1sz3 fetched from pdb  
---  
notes | Fetching compressed mmCIF 1sz3 from http://files.rcsb.org/download/1sz3.cif  
Fetching CCD GNP from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/P/GNP/GNP.cif  
  
1sz3 title:  
Crystal structure of nudix hydrolase DR1025 In complexed with GNP and Mg+2
[more info...]  
  
Chain information for 1sz3 #7  
---  
Chain | Description | UniProt  
A B | MutT/nudix family protein | Q9RVK2_DEIRA 1-159  
  
Non-standard residues in 1sz3 #7  
---  
GNP — phosphoaminophosphonic acid-guanylate ester  
MG — magnesium ion  
  
28 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 9 C-terminal residues, 4 N-terminal residues, 136 non-
polymer residues more than 3.0 Angstroms away.  
Alignment of 1sz3 chain B to query has RMSD 0.912 using 79 of 129 paired
residues within cutoff distance 2.0  

> hide #6 models

> close #6

> close #10

> show #!1 models

> open 4dyw

Summary of feedback from opening 4dyw fetched from pdb  
---  
note | Fetching compressed mmCIF 4dyw from http://files.rcsb.org/download/4dyw.cif  
  
4dyw title:  
Crystal structure of MutT NUDIX hydrolase from Burkholderia pseudomallei [more
info...]  
  
Chain information for 4dyw #6  
---  
Chain | Description | UniProt  
A B | MutT/NUDIX family protein | Q3JWU2_BURP1 1-136  
  
4dyw mmCIF Assemblies  
---  
1| author_defined_assembly  
2| author_defined_assembly  
3| software_defined_assembly  
  
Deleted 1 extra chains, 31 non-polymer residues more than 3.0 Angstroms away.  
Alignment of 4dyw chain A to query has RMSD 1.02 using 92 of 126 paired
residues within cutoff distance 2.0  

> hide #6 models

> hide #!1 models

> hide #!7 models

> show #6 models

> open 3gz6

Summary of feedback from opening 3gz6 fetched from pdb  
---  
note | Fetching compressed mmCIF 3gz6 from http://files.rcsb.org/download/3gz6.cif  
  
3gz6 title:  
Crystal structure of Shewanella oneidensis NrtR complexed with a 27mer DNA
[more info...]  
  
Chain information for 3gz6 #8  
---  
Chain | Description | UniProt  
A B | MutT/nudix family protein | Q8EFJ3_SHEON 1-237  
C | DNA (27-MER) |   
D | DNA (27-MER) |   
  
Non-standard residues in 3gz6 #8  
---  
NA — sodium ion  
  
36 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 3 extra chains, 87 C-terminal residues, 2 N-terminal residues, 66 non-
polymer residues more than 3.0 Angstroms away.  
Alignment of 3gz6 chain B to query has RMSD 0.928 using 81 of 116 paired
residues within cutoff distance 2.0  

> open 5bs6

5bs6 title:  
Apo structure of transcriptional factor AraR from Bacteroides thetaiotaomicron
VPI [more info...]  
  
Chain information for 5bs6 #9  
---  
Chain | Description | UniProt  
A B C D | transcriptional regulator AraR | Q8AAV8_BACTN 1-225  
  
Non-standard residues in 5bs6 #9  
---  
EDO — 1,2-ethanediol (ethylene glycol)  
  
5bs6 mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
Deleted 3 extra chains, 87 C-terminal residues, 9 N-terminal residues, 226
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 5bs6 chain D to query has RMSD 1.02 using 83 of 118 paired
residues within cutoff distance 2.0  

> open 1sjy

Summary of feedback from opening 1sjy fetched from pdb  
---  
note | Fetching compressed mmCIF 1sjy from http://files.rcsb.org/download/1sjy.cif  
  
1sjy title:  
Crystal Structure of NUDIX HYDROLASE DR1025 FROM DEINOCOCCUS RADIODURANS [more
info...]  
  
Chain information for 1sjy #10  
---  
Chain | Description | UniProt  
A | MutT/nudix family protein | Q9RVK2_DEIRA 1-159  
  
1sjy mmCIF Assemblies  
---  
1| author_defined_assembly  
  
14 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 32 C-terminal residues, 2 N-terminal residues, 45 non-polymer residues
more than 3.0 Angstroms away.  
Alignment of 1sjy chain A to query has RMSD 0.902 using 79 of 113 paired
residues within cutoff distance 2.0  

> open 3o8s

Summary of feedback from opening 3o8s fetched from pdb  
---  
notes | Fetching compressed mmCIF 3o8s from http://files.rcsb.org/download/3o8s.cif  
Fetching CCD ACT from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/T/ACT/ACT.cif  
  
3o8s title:  
Crystal structure of an ADP-ribose pyrophosphatase (SSU98_1448) from
STREPTOCOCCUS SUIS 89-1591 at 2.27 A resolution [more info...]  
  
Chain information for 3o8s #11  
---  
Chain | Description | UniProt  
A | ADP-ribose pyrophosphatase | B9WTJ0_STRSU 1-205  
  
Non-standard residues in 3o8s #11  
---  
ACT — acetate ion  
EDO — 1,2-ethanediol (ethylene glycol)  
  
3o8s mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
  
2 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 8 C-terminal residues, 20 non-polymer residues more than 3.0 Angstroms
away.  
Alignment of 3o8s chain A to query has RMSD 1.07 using 74 of 118 paired
residues within cutoff distance 2.0  

> open 3gz5

3gz5 title:  
Crystal structure of Shewanella oneidensis NrtR [more info...]  
  
Chain information for 3gz5 #12  
---  
Chain | Description | UniProt  
A B | MutT/nudix family protein | Q8EFJ3_SHEON 1-237  
  
Non-standard residues in 3gz5 #12  
---  
NA — sodium ion  
  
Deleted 1 extra chains, 82 C-terminal residues, 1 N-terminal residues, 176
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 3gz5 chain A to query has RMSD 0.859 using 81 of 118 paired
residues within cutoff distance 2.0  

> open 1su2

Summary of feedback from opening 1su2 fetched from pdb  
---  
note | Fetching compressed mmCIF 1su2 from http://files.rcsb.org/download/1su2.cif  
  
1su2 title:  
Crystal structure of the nudix hydrolase DR1025 In complex with atp [more
info...]  
  
Chain information for 1su2 #13  
---  
Chain | Description | UniProt  
A B | MutT/nudix family protein | Q9RVK2_DEIRA 1-159  
  
Non-standard residues in 1su2 #13  
---  
ATP — adenosine-5'-triphosphate  
MG — magnesium ion  
  
35 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 32 C-terminal residues, 3 N-terminal residues, 220
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 1su2 chain B to query has RMSD 0.905 using 78 of 113 paired
residues within cutoff distance 2.0  

> close #6#7-12

> open 1soi

Summary of feedback from opening 1soi fetched from pdb  
---  
notes | Fetching compressed mmCIF 1soi from http://files.rcsb.org/download/1soi.cif  
Fetching CCD SM from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/M/SM/SM.cif  
  
1soi title:  
Crystal structure of nudix hydrolase DR1025 In complex with Sm+3 [more
info...]  
  
Chain information for 1soi #6  
---  
Chain | Description | UniProt  
A | MutT/nudix family protein | Q9RVK2_DEIRA 1-159  
  
Non-standard residues in 1soi #6  
---  
SM — samarium (III) ion  
  
1soi mmCIF Assemblies  
---  
1| author_defined_assembly  
  
7 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 10 C-terminal residues, 2 N-terminal residues, 28 non-polymer residues
more than 3.0 Angstroms away.  
Alignment of 1soi chain A to query has RMSD 0.913 using 78 of 130 paired
residues within cutoff distance 2.0  

> open 6o3p

Summary of feedback from opening 6o3p fetched from pdb  
---  
note | Fetching compressed mmCIF 6o3p from http://files.rcsb.org/download/6o3p.cif  
  
6o3p title:  
Crystal structure of the catalytic domain of mouse Nudt12 in complex with AMP
and 3 Mg2+ ions [more info...]  
  
Chain information for 6o3p #7  
---  
Chain | Description | UniProt  
A B | Peroxisomal NADH pyrophosphatase NUDT12 | NUD12_MOUSE 126-460  
  
Non-standard residues in 6o3p #7  
---  
AMP — adenosine monophosphate  
MG — magnesium ion  
ZN — zinc ion  
  
29 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 170 N-terminal residues, 238 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 6o3p chain A to query has RMSD 1.1 using 85 of 122 paired
residues within cutoff distance 2.0  

> close #6

> close #13

> show #!1 models

> select #1/N:37

10 atoms, 10 bonds, 1 residue, 1 model selected  

> show sel atoms

> select clear

> select #1/O:37

10 atoms, 10 bonds, 1 residue, 1 model selected  

> show sel atoms

> select clear

> open 6m6y

Summary of feedback from opening 6m6y fetched from pdb  
---  
note | Fetching compressed mmCIF 6m6y from http://files.rcsb.org/download/6m6y.cif  
  
6m6y title:  
Crystal structure of Mycobacterium smegmatis MutT1 in complex with 8-oxo-dGTP
[more info...]  
  
Chain information for 6m6y #6  
---  
Chain | Description | UniProt  
A | Hydrolase, NUDIX family protein | A0QUZ2_MYCS2 1-322  
  
Non-standard residues in 6m6y #6  
---  
8DG — 8-oxo-2'-deoxyguanosine-5'-triphosphate  
EDO — 1,2-ethanediol (ethylene glycol)  
MG — magnesium ion  
PO4 — phosphate ion  
POP — pyrophosphate 2-  
  
126 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 164 C-terminal residues, 260 non-polymer residues more than 3.0
Angstroms away.  
Alignment of 6m6y chain A to query has RMSD 0.966 using 97 of 123 paired
residues within cutoff distance 2.0  

> hide #!7 models

> hide #!1 models

> open 5gg5

Summary of feedback from opening 5gg5 fetched from pdb  
---  
note | Fetching compressed mmCIF 5gg5 from http://files.rcsb.org/download/5gg5.cif  
  
5gg5 title:  
Crystal structure of Mycobacterium smegmatis MutT1 [more info...]  
  
Chain information for 5gg5 #8  
---  
Chain | Description | UniProt  
A | Hydrolase, NUDIX family protein | A0QUZ2_MYCS2 1-322  
  
Non-standard residues in 5gg5 #8  
---  
EDO — 1,2-ethanediol (ethylene glycol)  
PEG — di(hydroxyethyl)ether  
SO4 — sulfate ion  
  
137 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 163 C-terminal residues, 2 N-terminal residues, 216 non-polymer
residues more than 3.0 Angstroms away.  
Alignment of 5gg5 chain A to query has RMSD 1.06 using 93 of 122 paired
residues within cutoff distance 2.0  

> open 4hvy

Summary of feedback from opening 4hvy fetched from pdb  
---  
note | Fetching compressed mmCIF 4hvy from http://files.rcsb.org/download/4hvy.cif  
  
4hvy title:  
A thermostable variant of human NUDT18 NUDIX domain obtained by Hot Colony
Filtration [more info...]  
  
Chain information for 4hvy #9  
---  
Chain | Description | UniProt  
A | Nucleoside diphosphate-linked moiety X motif 18 | NUD18_HUMAN 26-179  
  
Non-standard residues in 4hvy #9  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
MG — magnesium ion  
NA — sodium ion  
SO4 — sulfate ion  
  
4hvy mmCIF Assemblies  
---  
1| author_defined_assembly  
2| software_defined_assembly  
  
130 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 7 C-terminal residues, 105 non-polymer residues more than 3.0
Angstroms away.  
Alignment of 4hvy chain A to query has RMSD 0.987 using 79 of 119 paired
residues within cutoff distance 2.0  

> close #6

> open 5ggc

Summary of feedback from opening 5ggc fetched from pdb  
---  
note | Fetching compressed mmCIF 5ggc from http://files.rcsb.org/download/5ggc.cif  
  
5ggc title:  
Crystal structure of Mycobacterium smegmatis MutT1 in complex with phosphate
and magnesium ions (excess magnesium, I) [more info...]  
  
Chain information for 5ggc #6  
---  
Chain | Description | UniProt  
A B | Hydrolase, NUDIX family protein | A0QUZ2_MYCS2 1-322  
  
Non-standard residues in 5ggc #6  
---  
MG — magnesium ion  
PO4 — phosphate ion  
  
5ggc mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
40 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 163 C-terminal residues, 406 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 5ggc chain A to query has RMSD 0.984 using 96 of 123 paired
residues within cutoff distance 2.0  

> open 3i7u

Summary of feedback from opening 3i7u fetched from pdb  
---  
notes | Fetching compressed mmCIF 3i7u from http://files.rcsb.org/download/3i7u.cif  
Fetching CCD PG4 from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/4/PG4/PG4.cif  
Fetching CCD PGE from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/E/PGE/PGE.cif  
  
3i7u title:  
Crystal structure of AP4A hydrolase (aq_158) from Aquifex aeolicus VF5 [more
info...]  
  
Chain information for 3i7u #10  
---  
Chain | Description | UniProt  
A B C D | AP4A hydrolase | O66548_AQUAE 1-134  
  
Non-standard residues in 3i7u #10  
---  
CL — chloride ion  
EDO — 1,2-ethanediol (ethylene glycol)  
PEG — di(hydroxyethyl)ether  
PG4 — tetraethylene glycol  
PGE — triethylene glycol  
TRS — 2-amino-2-hydroxymethyl-propane-1,3-diol (tris buffer)  
  
Deleted 3 extra chains, 7 C-terminal residues, 514 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3i7u chain B to query has RMSD 0.942 using 98 of 122 paired
residues within cutoff distance 2.0  

> open 6m72

Summary of feedback from opening 6m72 fetched from pdb  
---  
notes | Fetching compressed mmCIF 6m72 from http://files.rcsb.org/download/6m72.cif  
Fetching CCD 8GD from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/D/8GD/8GD.cif  
  
6m72 title:  
Crystal structure of Mycobacterium smegmatis MutT1 in complex with 8-oxo-dGDP
[more info...]  
  
Chain information for 6m72 #11  
---  
Chain | Description | UniProt  
A | Hydrolase, NUDIX family protein | A0QUZ2_MYCS2 1-322  
  
Non-standard residues in 6m72 #11  
---  
8GD — 2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate)
(8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate)  
MG — magnesium ion  
POP — pyrophosphate 2-  
  
72 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 164 C-terminal residues, 279 non-polymer residues more than 3.0
Angstroms away.  
Alignment of 6m72 chain A to query has RMSD 0.967 using 97 of 123 paired
residues within cutoff distance 2.0  

> open 4hfq

Summary of feedback from opening 4hfq fetched from pdb  
---  
note | Fetching compressed mmCIF 4hfq from http://files.rcsb.org/download/4hfq.cif  
  
4hfq title:  
Crystal structure of UDP-X diphosphatase [more info...]  
  
Chain information for 4hfq #12  
---  
Chain | Description | UniProt  
A B | MutT/nudix family protein | Q97PF7_STRPN 1-203  
  
Non-standard residues in 4hfq #12  
---  
EDO — 1,2-ethanediol (ethylene glycol)  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
PEG — di(hydroxyethyl)ether  
PGE — triethylene glycol  
SO4 — sulfate ion  
TRS — 2-amino-2-hydroxymethyl-propane-1,3-diol (tris buffer)  
  
209 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 10 C-terminal residues, 51 N-terminal residues, 424
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 4hfq chain B to query has RMSD 0.944 using 72 of 132 paired
residues within cutoff distance 2.0  

> close #10,12#8-9,11

> open 3id9

Summary of feedback from opening 3id9 fetched from pdb  
---  
note | Fetching compressed mmCIF 3id9 from http://files.rcsb.org/download/3id9.cif  
  
3id9 title:  
Crystal structure of a MutT/NUDIX family protein from Bacillus thuringiensis
[more info...]  
  
Chain information for 3id9 #8  
---  
Chain | Description  
A B | MutT/NUDIX family protein  
  
Non-standard residues in 3id9 #8  
---  
CL — chloride ion  
SO4 — sulfate ion  
  
Deleted 1 extra chains, 9 C-terminal residues, 96 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3id9 chain A to query has RMSD 0.995 using 77 of 115 paired
residues within cutoff distance 2.0  

> open 6o3p

6o3p title:  
Crystal structure of the catalytic domain of mouse Nudt12 in complex with AMP
and 3 Mg2+ ions [more info...]  
  
Chain information for 6o3p #9  
---  
Chain | Description | UniProt  
A B | Peroxisomal NADH pyrophosphatase NUDT12 | NUD12_MOUSE 126-460  
  
Non-standard residues in 6o3p #9  
---  
AMP — adenosine monophosphate  
MG — magnesium ion  
ZN — zinc ion  
  
29 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 2 C-terminal residues, 182 N-terminal residues, 243
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 6o3p chain B to query has RMSD 1.14 using 86 of 125 paired
residues within cutoff distance 2.0  

> hide #!8 models

> hide #!9 models

> show #!9 models

> hide #!6 models

> open 3id9

3id9 title:  
Crystal structure of a MutT/NUDIX family protein from Bacillus thuringiensis
[more info...]  
  
Chain information for 3id9 #10  
---  
Chain | Description  
A B | MutT/NUDIX family protein  
  
Non-standard residues in 3id9 #10  
---  
CL — chloride ion  
SO4 — sulfate ion  
  
Deleted 1 extra chains, 12 C-terminal residues, 88 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3id9 chain B to query has RMSD 0.993 using 73 of 115 paired
residues within cutoff distance 2.0  

> open 3smd

Summary of feedback from opening 3smd fetched from pdb  
---  
note | Fetching compressed mmCIF 3smd from http://files.rcsb.org/download/3smd.cif  
  
3smd title:  
Crystal structure of a mut/nudix family protein from bacillus thuringiensis
[more info...]  
  
Chain information for 3smd #11  
---  
Chain | Description  
A | MutT/NUDIX family protein  
  
3smd mmCIF Assemblies  
---  
1| author_defined_assembly  
2| software_defined_assembly  
  
Deleted 2 C-terminal residues, 3 N-terminal residues, 45 non-polymer residues
more than 3.0 Angstroms away.  
Alignment of 3smd chain A to query has RMSD 0.882 using 76 of 121 paired
residues within cutoff distance 2.0  

> open 6scx

Summary of feedback from opening 6scx fetched from pdb  
---  
notes | Fetching compressed mmCIF 6scx from http://files.rcsb.org/download/6scx.cif  
Fetching CCD CD from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/D/CD/CD.cif  
Fetching CCD MGP from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/P/MGP/MGP.cif  
  
6scx title:  
Crystal structure of the catalytic domain of human NUDT12 in complex with
7-methyl-guanosine-5'-triphosphate [more info...]  
  
Chain information for 6scx #12  
---  
Chain | Description | UniProt  
A B C | Peroxisomal NADH pyrophosphatase NUDT12 | NUD12_HUMAN 111-462  
  
Non-standard residues in 6scx #12  
---  
CD — cadmium ion  
MGP — 7-methyl-guanosine-5'-triphosphate  
  
6scx mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
99 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 2 extra chains, 6 C-terminal residues, 182 N-terminal residues, 14
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 6scx chain A to query has RMSD 1.09 using 84 of 122 paired
residues within cutoff distance 2.0  

> hide #!9 models

> hide #!10 models

> hide #!11 models

> show #!1 models

> open 5isy

Summary of feedback from opening 5isy fetched from pdb  
---  
note | Fetching compressed mmCIF 5isy from http://files.rcsb.org/download/5isy.cif  
  
5isy title:  
Crystal structure of Nudix family protein with NAD [more info...]  
  
Chain information for 5isy #13  
---  
Chain | Description | UniProt  
A C | NADH pyrophosphatase | NUDC_ECOLI 1-257  
  
Non-standard residues in 5isy #13  
---  
NAD — nicotinamide-adenine-dinucleotide  
ZN — zinc ion  
  
6 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 70 N-terminal residues, 159 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 5isy chain C to query has RMSD 0.964 using 83 of 145 paired
residues within cutoff distance 2.0  

> hide #!12 models

> open 5xd2

Summary of feedback from opening 5xd2 fetched from pdb  
---  
notes | Fetching compressed mmCIF 5xd2 from http://files.rcsb.org/download/5xd2.cif  
Fetching CCD 5FA from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/A/5FA/5FA.cif  
  
5xd2 title:  
Crystal structure of Mycobacterium smegmatis MutT1 in complex with Ap5A, ATP
and manganese [more info...]  
  
Chain information for 5xd2 #14  
---  
Chain | Description | UniProt  
A | NUDIX family protein | A0QUZ2_MYCS2 1-322  
  
Non-standard residues in 5xd2 #14  
---  
5FA — adenosine-5'-pentaphosphate  
ATP — adenosine-5'-triphosphate  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
MN — manganese (II) ion  
  
44 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 168 C-terminal residues, 205 non-polymer residues more than 3.0
Angstroms away.  
Alignment of 5xd2 chain A to query has RMSD 0.953 using 89 of 120 paired
residues within cutoff distance 2.0  

> hide #!13 models

> hide #!1 models

> open 5deq

Summary of feedback from opening 5deq fetched from pdb  
---  
notes | Fetching compressed mmCIF 5deq from http://files.rcsb.org/download/5deq.cif  
Fetching CCD ARA from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/A/ARA/ARA.cif  
  
5deq title:  
Crystal structure of transcriptional factor AraR from Bacteroides
thetaiotaomicron VPI in complex with L-arabinose [more info...]  
  
Chain information for 5deq #15  
---  
Chain | Description | UniProt  
A B | TRANSCRIPTIONAL REGULATOR AraR | Q8AAV8_BACTN 1-225  
  
Non-standard residues in 5deq #15  
---  
ARA — alpha-L-arabinopyranose (alpha-L-arabinose; L-arabinose; arabinose)  
FMT — formic acid  
SO4 — sulfate ion  
  
74 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 76 C-terminal residues, 5 N-terminal residues, 184
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 5deq chain A to query has RMSD 0.953 using 83 of 121 paired
residues within cutoff distance 2.0  

> hide #!14 models

> open 2gb5

Summary of feedback from opening 2gb5 fetched from pdb  
---  
note | Fetching compressed mmCIF 2gb5 from http://files.rcsb.org/download/2gb5.cif  
  
2gb5 title:  
Crystal structure of NADH pyrophosphatase (EC 3.6.1.22) (1790429) from
Escherichia coli K12 at 2.30 A resolution [more info...]  
  
Chain information for 2gb5 #16  
---  
Chain | Description | UniProt  
A B | NADH pyrophosphatase | NUDC_ECOLI 1-257  
  
Non-standard residues in 2gb5 #16  
---  
ZN — zinc ion  
  
45 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 8 C-terminal residues, 124 N-terminal residues, 206
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 2gb5 chain B to query has RMSD 0.961 using 86 of 123 paired
residues within cutoff distance 2.0  

> open 5gg7

Summary of feedback from opening 5gg7 fetched from pdb  
---  
notes | Fetching compressed mmCIF 5gg7 from http://files.rcsb.org/download/5gg7.cif  
Fetching CCD 8OG from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/G/8OG/8OG.cif  
  
5gg7 title:  
Crystal structure of Mycobacterium smegmatis MutT1 in complex with 8-oxo-dGTP,
8-oxo-dGMP and pyrophosphate (I) [more info...]  
  
Chain information for 5gg7 #17  
---  
Chain | Description | UniProt  
A B | Hydrolase, NUDIX family protein | A0QUZ2_MYCS2 1-322  
  
Non-standard residues in 5gg7 #17  
---  
8DG — 8-oxo-2'-deoxyguanosine-5'-triphosphate  
8OG — 8-oxo-2'-deoxy-guanosine-5'-monophosphate (8-oxo-7,8-dihydro-2'-deoxy-
guanosine-5'-monophosphate)  
MG — magnesium ion  
POP — pyrophosphate 2-  
  
5gg7 mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
76 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 164 C-terminal residues, 546 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 5gg7 chain A to query has RMSD 0.979 using 93 of 123 paired
residues within cutoff distance 2.0  

> open 3f13

Summary of feedback from opening 3f13 fetched from pdb  
---  
note | Fetching compressed mmCIF 3f13 from http://files.rcsb.org/download/3f13.cif  
  
3f13 title:  
Crystal structure of putative nudix hydrolase family member from
Chromobacterium violaceum [more info...]  
  
Chain information for 3f13 #18  
---  
Chain | Description | UniProt  
A B | putative nudix hydrolase family member | Q7NWQ3_CHRVO 4-156  
  
20 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 33 C-terminal residues, 1 N-terminal residues, 142
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 3f13 chain B to query has RMSD 1.08 using 76 of 111 paired
residues within cutoff distance 2.0  

> hide #!16 models

> hide #!15 models

> hide #!17 models

> show #!17 models

> show #!7 models

> show #!10 models

> show #!9 models

> hide #!10 models

> close #10-18

> hide #!7 models

> hide #!9 models

> open 5gp0

Summary of feedback from opening 5gp0 fetched from pdb  
---  
notes | Fetching compressed mmCIF 5gp0 from http://files.rcsb.org/download/5gp0.cif  
Fetching CCD GPP from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/P/GPP/GPP.cif  
  
5gp0 title:  
Crystal structure of geraniol-NUDX1 complex [more info...]  
  
Chain information for 5gp0 #10  
---  
Chain | Description | UniProt  
A E F I | Nudix hydrolase 1 | NUDT1_ARATH 1-147 7-153  
  
Non-standard residues in 5gp0 #10  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
GPP — geranyl diphosphate  
  
5gp0 mmCIF Assemblies  
---  
1| author_defined_assembly  
2| software_defined_assembly  
3| software_defined_assembly  
  
122 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 3 extra chains, 17 C-terminal residues, 593 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 5gp0 chain I to query has RMSD 1.09 using 83 of 114 paired
residues within cutoff distance 2.0  

> open 3grn

Summary of feedback from opening 3grn fetched from pdb  
---  
note | Fetching compressed mmCIF 3grn from http://files.rcsb.org/download/3grn.cif  
  
3grn title:  
CRYSTAL STRUCTURE OF MUTT PROTEIN FROM Methanosarcina mazei Go1 [more info...]  
  
Chain information for 3grn #11  
---  
Chain | Description | UniProt  
A B | MutT related protein | Q8PYE2_METMA 3-145  
  
Non-standard residues in 3grn #11  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
  
3grn mmCIF Assemblies  
---  
1| author_defined_assembly  
2| author_and_software_defined_assembly  
  
68 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 8 C-terminal residues, 111 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3grn chain A to query has RMSD 1.11 using 67 of 123 paired
residues within cutoff distance 2.0  

> open 6dt3

Summary of feedback from opening 6dt3 fetched from pdb  
---  
notes | Fetching compressed mmCIF 6dt3 from http://files.rcsb.org/download/6dt3.cif  
Fetching CCD EPE from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/E/EPE/EPE.cif  
  
6dt3 title:  
1.2 Angstrom Resolution Crystal Structure of Nucleoside Triphosphatase NudI
from Klebsiella pneumoniae in Complex with HEPES [more info...]  
  
Chain information for 6dt3 #12  
---  
Chain | Description | UniProt  
A B | Nucleoside triphosphatase NudI | A0A1W1Q5B1_KLEPN 1-141  
  
Non-standard residues in 6dt3 #12  
---  
EPE — 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid (HEPES)  
  
275 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 5 C-terminal residues, 3 N-terminal residues, 222 non-
polymer residues more than 3.0 Angstroms away.  
Alignment of 6dt3 chain A to query has RMSD 1.11 using 79 of 122 paired
residues within cutoff distance 2.0  

> open 5iw5

Summary of feedback from opening 5iw5 fetched from pdb  
---  
notes | Fetching compressed mmCIF 5iw5 from http://files.rcsb.org/download/5iw5.cif  
Fetching CCD NMN from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/N/NMN/NMN.cif  
  
5iw5 title:  
Crystal structure of E. coli NudC in complex with NMN [more info...]  
  
Chain information for 5iw5 #13  
---  
Chain | Description | UniProt  
A B | NADH pyrophosphatase | D6JHV3_ECOLX 1-257  
  
Non-standard residues in 5iw5 #13  
---  
NMN — β-nicotinamide ribose monophosphate (nicotinamide mononucleotide)  
ZN — zinc ion  
  
5iw5 mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
Deleted 1 extra chains, 10 C-terminal residues, 116 N-terminal residues, 96
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 5iw5 chain A to query has RMSD 1.16 using 86 of 122 paired
residues within cutoff distance 2.0  

> close #10-12#13

> open 1vc9

Summary of feedback from opening 1vc9 fetched from pdb  
---  
note | Fetching compressed mmCIF 1vc9 from http://files.rcsb.org/download/1vc9.cif  
  
1vc9 title:  
Crystal Structure of a T.thermophilus HB8 Ap6A hydrolase E50Q mutant-Mg2+-ATP
complex [more info...]  
  
Chain information for 1vc9 #10  
---  
Chain | Description | UniProt  
A B | Ndx1 | Q75UV1_THETH 1-126  
  
Non-standard residues in 1vc9 #10  
---  
ATP — adenosine-5'-triphosphate  
MG — magnesium ion  
  
1vc9 mmCIF Assemblies  
---  
1| author_defined_assembly  
2| author_defined_assembly  
  
Deleted 1 extra chains, 5 C-terminal residues, 74 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 1vc9 chain B to query has RMSD 1.08 using 84 of 118 paired
residues within cutoff distance 2.0  

> open 6t5j

Summary of feedback from opening 6t5j fetched from pdb  
---  
notes | Fetching compressed mmCIF 6t5j from http://files.rcsb.org/download/6t5j.cif  
Fetching CCD MKB from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/B/MKB/MKB.cif  
  
6t5j title:  
Structure of NUDT15 in complex with inhibitor TH1760 [more info...]  
  
Chain information for 6t5j #11  
---  
Chain | Description | UniProt  
A B | Probable 8-oxo-dGTP diphosphatase NUDT15 | NUD15_HUMAN 1-164  
  
Non-standard residues in 6t5j #11  
---  
CL — chloride ion  
MG — magnesium ion  
MKB —
6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one  
  
27 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 34 C-terminal residues, 342 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 6t5j chain B to query has RMSD 1.16 using 75 of 110 paired
residues within cutoff distance 2.0  

> open 3n77

Summary of feedback from opening 3n77 fetched from pdb  
---  
note | Fetching compressed mmCIF 3n77 from http://files.rcsb.org/download/3n77.cif  
  
3n77 title:  
Crystal structure of Idp01880, putative NTP pyrophosphohydrolase of Salmonella
typhimurium LT2 [more info...]  
  
Chain information for 3n77 #12  
---  
Chain | Description | UniProt  
A B | Nucleoside triphosphatase nudI | NUDI_SALTY 1-141  
  
3n77 mmCIF Assemblies  
---  
1| author_defined_assembly  
2| author_defined_assembly  
3| author_and_software_defined_assembly  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 5 C-terminal residues, 131 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3n77 chain A to query has RMSD 1.15 using 80 of 123 paired
residues within cutoff distance 2.0  

> open 3dku

Summary of feedback from opening 3dku fetched from pdb  
---  
note | Fetching compressed mmCIF 3dku from http://files.rcsb.org/download/3dku.cif  
  
3dku title:  
Crystal structure of Nudix hydrolase Orf153, ymfB, from Escherichia coli K-1
[more info...]  
  
Chain information for 3dku #13  
---  
Chain | Description | UniProt  
A B C D E F G H | Putative phosphohydrolase | A1AA28_ECOK1 1-153  
  
3dku mmCIF Assemblies  
---  
1| author_defined_assembly  
2| author_defined_assembly  
3| author_defined_assembly  
4| author_defined_assembly  
5| author_defined_assembly  
6| author_defined_assembly  
7| author_defined_assembly  
8| author_defined_assembly  
  
Deleted 7 extra chains, 19 C-terminal residues, 142 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3dku chain H to query has RMSD 0.86 using 74 of 121 paired
residues within cutoff distance 2.0  

> open 6scx

6scx title:  
Crystal structure of the catalytic domain of human NUDT12 in complex with
7-methyl-guanosine-5'-triphosphate [more info...]  
  
Chain information for 6scx #14  
---  
Chain | Description | UniProt  
A B C | Peroxisomal NADH pyrophosphatase NUDT12 | NUD12_HUMAN 111-462  
  
Non-standard residues in 6scx #14  
---  
CD — cadmium ion  
MGP — 7-methyl-guanosine-5'-triphosphate  
  
6scx mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
99 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 2 extra chains, 6 C-terminal residues, 179 N-terminal residues, 14
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 6scx chain B to query has RMSD 1.08 using 83 of 122 paired
residues within cutoff distance 2.0  

> close #12-13#10-11

> open 3oga

Summary of feedback from opening 3oga fetched from pdb  
---  
notes | Fetching compressed mmCIF 3oga from http://files.rcsb.org/download/3oga.cif  
Fetching CCD BME from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/E/BME/BME.cif  
  
3oga title:  
1.75 Angstrom resolution crystal structure of a putative NTP
pyrophosphohydrolase (yfaO) from Salmonella typhimurium LT2 [more info...]  
  
Chain information for 3oga #10  
---  
Chain | Description | UniProt  
A B | Nucleoside triphosphatase nudI | NUDI_SALTY 1-141  
  
Non-standard residues in 3oga #10  
---  
BME — β-mercaptoethanol  
PO4 — phosphate ion  
  
183 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 5 C-terminal residues, 175 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3oga chain B to query has RMSD 1.11 using 82 of 116 paired
residues within cutoff distance 2.0  

> open 5isy

5isy title:  
Crystal structure of Nudix family protein with NAD [more info...]  
  
Chain information for 5isy #11  
---  
Chain | Description | UniProt  
A C | NADH pyrophosphatase | NUDC_ECOLI 1-257  
  
Non-standard residues in 5isy #11  
---  
NAD — nicotinamide-adenine-dinucleotide  
ZN — zinc ion  
  
6 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 7 C-terminal residues, 118 N-terminal residues, 170
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 5isy chain A to query has RMSD 0.931 using 81 of 122 paired
residues within cutoff distance 2.0  

> open 3ees

Summary of feedback from opening 3ees fetched from pdb  
---  
note | Fetching compressed mmCIF 3ees from http://files.rcsb.org/download/3ees.cif  
  
3ees title:  
Structure of the RNA pyrophosphohydrolase BdRppH [more info...]  
  
Chain information for 3ees #12  
---  
Chain | Description | UniProt  
A B | Probable pyrophosphohydrolase | Q6MPX4_BDEBA 1-153  
  
Deleted 1 extra chains, 9 C-terminal residues, 69 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3ees chain B to query has RMSD 1.04 using 78 of 118 paired
residues within cutoff distance 2.0  

> open 1rya

Summary of feedback from opening 1rya fetched from pdb  
---  
notes | Fetching compressed mmCIF 1rya from http://files.rcsb.org/download/1rya.cif  
Fetching CCD GDP from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/P/GDP/GDP.cif  
  
1rya title:  
Crystal Structure of the E. coli GDP-mannose mannosyl hydrolase in complex
with GDP and MG [more info...]  
  
Chain information for 1rya #13  
---  
Chain | Description | UniProt  
A B | GDP-mannose mannosyl hydrolase | NUDD_ECOLI 1-160  
  
Non-standard residues in 1rya #13  
---  
CL — chloride ion  
GDP — guanosine-5'-diphosphate  
MG — magnesium ion  
TRS — 2-amino-2-hydroxymethyl-propane-1,3-diol (tris buffer)  
  
Deleted 1 extra chains, 11 C-terminal residues, 6 N-terminal residues, 563
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 1rya chain B to query has RMSD 0.966 using 65 of 130 paired
residues within cutoff distance 2.0  

> hide #!10 models

> hide #!11 models

> hide #!12 models

> hide #!13 models

> open 1rya

1rya title:  
Crystal Structure of the E. coli GDP-mannose mannosyl hydrolase in complex
with GDP and MG [more info...]  
  
Chain information for 1rya #15  
---  
Chain | Description | UniProt  
A B | GDP-mannose mannosyl hydrolase | NUDD_ECOLI 1-160  
  
Non-standard residues in 1rya #15  
---  
CL — chloride ion  
GDP — guanosine-5'-diphosphate  
MG — magnesium ion  
TRS — 2-amino-2-hydroxymethyl-propane-1,3-diol (tris buffer)  
  
Deleted 1 extra chains, 11 C-terminal residues, 6 N-terminal residues, 563
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 1rya chain B to query has RMSD 0.966 using 65 of 130 paired
residues within cutoff distance 2.0  

> hide #!14 models

> open 5wy6

Summary of feedback from opening 5wy6 fetched from pdb  
---  
note | Fetching compressed mmCIF 5wy6 from http://files.rcsb.org/download/5wy6.cif  
  
5wy6 title:  
Crystal structure of AtNUDX1 (E56A) [more info...]  
  
Chain information for 5wy6 #16  
---  
Chain | Description | UniProt  
A E | Nudix hydrolase 1 | NUDT1_ARATH 1-147  
  
Non-standard residues in 5wy6 #16  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
PEG — di(hydroxyethyl)ether  
SO4 — sulfate ion  
  
12 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 16 C-terminal residues, 120 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 5wy6 chain A to query has RMSD 1.09 using 83 of 114 paired
residues within cutoff distance 2.0  

> open 4zbp

Summary of feedback from opening 4zbp fetched from pdb  
---  
notes | Fetching compressed mmCIF 4zbp from http://files.rcsb.org/download/4zbp.cif  
Fetching CCD ADV from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/V/ADV/ADV.cif  
  
4zbp title:  
Crystal structure of the AMPCPR-bound AtNUDT7 [more info...]  
  
Chain information for 4zbp #17  
---  
Chain | Description | UniProt  
A B C | Nudix hydrolase 7 | NUDT7_ARATH 1-282  
  
Non-standard residues in 4zbp #17  
---  
ADV — α-β methylene adp-ribose (ampcpr; {[5-(6-amino-
purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-
phosphorylmethyl}-phosphonic acid mono-(3,4,5-trihydroxy-tetrahydro-
furan-2-ylmethyl) ester)  
SO4 — sulfate ion  
  
4zbp mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
Deleted 2 extra chains, 62 C-terminal residues, 89 N-terminal residues, 86
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 4zbp chain B to query has RMSD 1.06 using 83 of 113 paired
residues within cutoff distance 2.0  

> open 3oga

3oga title:  
1.75 Angstrom resolution crystal structure of a putative NTP
pyrophosphohydrolase (yfaO) from Salmonella typhimurium LT2 [more info...]  
  
Chain information for 3oga #18  
---  
Chain | Description | UniProt  
A B | Nucleoside triphosphatase nudI | NUDI_SALTY 1-141  
  
Non-standard residues in 3oga #18  
---  
BME — β-mercaptoethanol  
PO4 — phosphate ion  
  
183 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 5 C-terminal residues, 149 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 3oga chain A to query has RMSD 1.12 using 83 of 120 paired
residues within cutoff distance 2.0  

> similarstructures sequences

> open 8dwe

Summary of feedback from opening 8dwe fetched from pdb  
---  
warnings | Atom HO5' is not in the residue template for DA /B:1  
Atom HO5' is not in the residue template for DA /E:1  
notes | Fetching compressed mmCIF 8dwe from http://files.rcsb.org/download/8dwe.cif  
Fetching CCD PRN from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/N/PRN/PRN.cif  
Fetching CCD SF4 from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/4/SF4/SF4.cif  
  
8dwe title:  
Adenine glycosylase MutY variant E43Q in complex with DNA containing
d(8-oxo-G) paired with substrate purine [more info...]  
  
Chain information for 8dwe #19  
---  
Chain | Description | UniProt  
A D | Adenine DNA glycosylase | MUTY_GEOSE 1-365  
B E | DNA (5'-D(*AP*AP*GP*AP*CP*(8OG)P*TP*GP*GP*AP*C)-3') |   
C F | DNA (5'-D(*TP*GP*TP*CP*CP*AP*(PRN)P*GP*TP*CP*T)-3') |   
  
Non-standard residues in 8dwe #19  
---  
CA — calcium ion  
EDO — 1,2-ethanediol (ethylene glycol)  
SF4 — iron/sulfur cluster  
TRS — 2-amino-2-hydroxymethyl-propane-1,3-diol (tris buffer)  
  
8dwe mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
Deleted 5 extra chains, 6 C-terminal residues, 206 N-terminal residues, 190
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 8dwe chain D to query has RMSD 0.984 using 55 of 136 paired
residues within cutoff distance 2.0  

> open 3x0o

Summary of feedback from opening 3x0o fetched from pdb  
---  
note | Fetching compressed mmCIF 3x0o from http://files.rcsb.org/download/3x0o.cif  
  
3x0o title:  
ADP ribose pyrophosphatase from Thermus thermophilus HB8 in ESMM-state at
reaction time of 10 min [more info...]  
  
Chain information for 3x0o #20  
---  
Chain | Description | UniProt  
A | ADP-ribose pyrophosphatase | Q5SKW5_THET8 1-170  
  
Non-standard residues in 3x0o #20  
---  
AR6 — [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl
[hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl]
hydrogen phosphate (Adenosine-5-Diphosphoribose)  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
MN — manganese (II) ion  
SO4 — sulfate ion  
  
3x0o mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
  
144 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 9 C-terminal residues, 14 N-terminal residues, 60 non-polymer residues
more than 3.0 Angstroms away.  
Alignment of 3x0o chain A to query has RMSD 0.936 using 60 of 118 paired
residues within cutoff distance 2.0  

> show #!1 models

> hide #!15 models

> hide #16 models

> hide #!17 models

> hide #!18 models

> hide #!19 models

> open 1viq

Summary of feedback from opening 1viq fetched from pdb  
---  
note | Fetching compressed mmCIF 1viq from http://files.rcsb.org/download/1viq.cif  
  
1viq title:  
Crystal structure of putative ADP ribose pyrophosphatase [more info...]  
  
Chain information for 1viq #21  
---  
Chain | Description | UniProt  
A B C | ADP-ribose pyrophosphatase | ADPP_ECOLI 1-208  
  
1viq mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
3| software_defined_assembly  
4| software_defined_assembly  
5| software_defined_assembly  
  
7 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 2 extra chains, 32 C-terminal residues, 45 N-terminal residues, 205
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 1viq chain B to query has RMSD 0.89 using 62 of 109 paired
residues within cutoff distance 2.0  

> open 1khz

Summary of feedback from opening 1khz fetched from pdb  
---  
note | Fetching compressed mmCIF 1khz from http://files.rcsb.org/download/1khz.cif  
  
1khz title:  
Structure of the ADPR-ase in complex with AMPCPR and Mg [more info...]  
  
Chain information for 1khz #22  
---  
Chain | Description | UniProt  
A B | ADP-ribose pyrophosphatase | ADPP_ECOLI 1-209  
  
Non-standard residues in 1khz #22  
---  
ADV — α-β methylene adp-ribose (ampcpr; {[5-(6-amino-
purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-
phosphorylmethyl}-phosphonic acid mono-(3,4,5-trihydroxy-tetrahydro-
furan-2-ylmethyl) ester)  
CL — chloride ion  
MG — magnesium ion  
  
Deleted 1 extra chains, 32 C-terminal residues, 38 N-terminal residues, 155
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 1khz chain B to query has RMSD 0.871 using 59 of 110 paired
residues within cutoff distance 2.0  

> open 1khz

1khz title:  
Structure of the ADPR-ase in complex with AMPCPR and Mg [more info...]  
  
Chain information for 1khz #23  
---  
Chain | Description | UniProt  
A B | ADP-ribose pyrophosphatase | ADPP_ECOLI 1-209  
  
Non-standard residues in 1khz #23  
---  
ADV — α-β methylene adp-ribose (ampcpr; {[5-(6-amino-
purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-
phosphorylmethyl}-phosphonic acid mono-(3,4,5-trihydroxy-tetrahydro-
furan-2-ylmethyl) ester)  
CL — chloride ion  
MG — magnesium ion  
  
Deleted 1 extra chains, 32 C-terminal residues, 38 N-terminal residues, 155
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 1khz chain B to query has RMSD 0.871 using 59 of 110 paired
residues within cutoff distance 2.0  

> open 1mqw

Summary of feedback from opening 1mqw fetched from pdb  
---  
note | Fetching compressed mmCIF 1mqw from http://files.rcsb.org/download/1mqw.cif  
  
1mqw title:  
Structure of the MT-ADPRase in complex with three Mn2+ ions and AMPCPR, a
Nudix enzyme [more info...]  
  
Chain information for 1mqw #24  
---  
Chain | Description | UniProt  
A | ADPR pyrophosphatase | O33199_MYCTU 1-207  
  
Non-standard residues in 1mqw #24  
---  
ADV — α-β methylene adp-ribose (ampcpr; {[5-(6-amino-
purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-
phosphorylmethyl}-phosphonic acid mono-(3,4,5-trihydroxy-tetrahydro-
furan-2-ylmethyl) ester)  
MN — manganese (II) ion  
  
1mqw mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
  
Deleted 38 C-terminal residues, 40 N-terminal residues, 23 non-polymer
residues more than 3.0 Angstroms away.  
Alignment of 1mqw chain A to query has RMSD 0.86 using 64 of 112 paired
residues within cutoff distance 2.0  

> hide #!20 models

> hide #!21 models

> hide #!22 models

> hide #!23 models

> close #16#10-15,17-24

> open 7ef8

Summary of feedback from opening 7ef8 fetched from pdb  
---  
notes | Fetching compressed mmCIF 7ef8 from http://files.rcsb.org/download/7ef8.cif  
Fetching CCD 3DR from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/R/3DR/3DR.cif  
  
7ef8 title:  
Crystal structure of mouse MUTYH in complex with DNA containing AP site
analogue:8-oxoG (Form I) [more info...]  
  
Chain information for 7ef8 #10  
---  
Chain | Description | UniProt  
A | Adenine DNA glycosylase | MUTYH_MOUSE 35-487  
B | DNA (5'-D(*TP*GP*AP*GP*AP*CP*(8OG)P*GP*GP*GP*AP*CP*T)-3') |   
C | DNA (5'-D(*TP*AP*GP*TP*CP*CP*CP*(3DR)P*GP*TP*CP*TP*C)-3') |   
  
Non-standard residues in 7ef8 #10  
---  
SF4 — iron/sulfur cluster  
SO4 — sulfate ion  
ZN — zinc ion  
  
21 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 2 extra chains, 6 C-terminal residues, 257 N-terminal residues, 66
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 7ef8 chain A to query has RMSD 1.08 using 54 of 123 paired
residues within cutoff distance 2.0  

> open 5j3t

5j3t title:  
Crystal structure of S. pombe Dcp2:Dcp1:Edc1 mRNA decapping complex [more
info...]  
  
Chain information for 5j3t #11  
---  
Chain | Description | UniProt  
A | mRNA-decapping enzyme subunit 1 | DCP1_SCHPO 1-127  
B | mRNA decapping complex subunit 2 | DCP2_SCHPO 1-242  
C | Edc1 | YAQ9_SCHPO 155-180  
  
Non-standard residues in 5j3t #11  
---  
FMT — formic acid  
MG — magnesium ion  
  
105 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 2 extra chains, 26 C-terminal residues, 57 N-terminal residues, 152
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 5j3t chain B to query has RMSD 0.915 using 63 of 124 paired
residues within cutoff distance 2.0  

> open 1mk1

Summary of feedback from opening 1mk1 fetched from pdb  
---  
note | Fetching compressed mmCIF 1mk1 from http://files.rcsb.org/download/1mk1.cif  
  
1mk1 title:  
Structure of the MT-ADPRase in complex with ADPR, a Nudix enzyme [more
info...]  
  
Chain information for 1mk1 #12  
---  
Chain | Description | UniProt  
A | ADPR pyrophosphatase | O33199_MYCTU 1-207  
  
Non-standard residues in 1mk1 #12  
---  
APR — adenosine-5-diphosphoribose  
  
1mk1 mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
  
Deleted 41 C-terminal residues, 34 N-terminal residues, 53 non-polymer
residues more than 3.0 Angstroms away.  
Alignment of 1mk1 chain A to query has RMSD 0.939 using 70 of 107 paired
residues within cutoff distance 2.0  

> hide #!10 models

> hide #!11 models

> open 5c7q

Summary of feedback from opening 5c7q fetched from pdb  
---  
notes | Fetching compressed mmCIF 5c7q from http://files.rcsb.org/download/5c7q.cif  
Fetching CCD PG0 from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/0/PG0/PG0.cif  
  
5c7q title:  
Crystal Structure of the Bdellovibrio bacteriovorus Nucleoside Diphosphate
Sugar Hydrolase [more info...]  
  
Chain information for 5c7q #13  
---  
Chain | Description | UniProt  
A B | NudF protein | Q6MIH8_BDEBA 1-182  
  
Non-standard residues in 5c7q #13  
---  
GOL — glycerol (glycerin; propane-1,2,3-triol)  
PEG — di(hydroxyethyl)ether  
PG0 — 2-(2-methoxyethoxy)ethanol (peg 6000)  
PGE — triethylene glycol  
SO4 — sulfate ion  
  
31 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 1 extra chains, 29 C-terminal residues, 38 N-terminal residues, 277
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 5c7q chain B to query has RMSD 0.907 using 64 of 103 paired
residues within cutoff distance 2.0  

> open 1viu

Summary of feedback from opening 1viu fetched from pdb  
---  
note | Fetching compressed mmCIF 1viu from http://files.rcsb.org/download/1viu.cif  
  
1viu title:  
Crystal structure of putative ADP ribose pyrophosphatase [more info...]  
  
Chain information for 1viu #14  
---  
Chain | Description | UniProt  
A B C D | ADP-ribose pyrophosphatase | YFFH_ECOLI 2-191  
  
1viu mmCIF Assemblies  
---  
1| author_and_software_defined_assembly  
2| author_and_software_defined_assembly  
  
Deleted 3 extra chains, 27 C-terminal residues, 42 N-terminal residues, 123
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 1viu chain A to query has RMSD 0.894 using 58 of 100 paired
residues within cutoff distance 2.0  

> open 6u9x

Summary of feedback from opening 6u9x fetched from pdb  
---  
note | Fetching compressed mmCIF 6u9x from http://files.rcsb.org/download/6u9x.cif  
  
6u9x title:  
Structure of T. brucei MERS1-RNA complex [more info...]  
  
Chain information for 6u9x #15  
---  
Chain | Description | UniProt  
A D | Mitochondrial edited mRNA stability factor 1 | B6SBM0_9TRYP 37-395  
H K | RNA (5'-R(*GP*AP*GP*AP*GP*GP*GP*GP*GP*UP*U)-3') |   
  
6u9x mmCIF Assemblies  
---  
1| author_defined_assembly  
2| author_defined_assembly  
3| software_defined_assembly  
4| software_defined_assembly  
  
Deleted 3 extra chains, 77 C-terminal residues, 105 N-terminal residues, 30
non-polymer residues more than 3.0 Angstroms away.  
Alignment of 6u9x chain D to query has RMSD 0.939 using 57 of 98 paired
residues within cutoff distance 2.0  

> open 6zse

Summary of feedback from opening 6zse fetched from pdb  
---  
warning | Expected gap or connection between 004 /A:7 and MHT /A:8  
notes | Fetching compressed mmCIF 6zse from http://files.rcsb.org/download/6zse.cif  
Fetching CCD 004 from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/4/004/004.cif  
Fetching CCD DBB from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/B/DBB/DBB.cif  
Fetching CCD DOL from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/L/DOL/DOL.cif  
Fetching CCD MHT from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/T/MHT/MHT.cif  
Fetching CCD MHU from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/U/MHU/MHU.cif  
Fetching CCD MHV from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/V/MHV/MHV.cif  
Fetching CCD MHW from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/W/MHW/MHW.cif  
Fetching CCD P5P from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/P/P5P/P5P.cif  
Fetching CCD Y5P from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/P/Y5P/Y5P.cif  
  
6zse title:  
Human mitochondrial ribosome in complex with mRNA, A/P-tRNA and P/E-tRNA [more
info...]  
  
Chain information for 6zse #16  
---  
Chain | Description | UniProt  
0 | 39S ribosomal protein L32, mitochondrial | RM32_HUMAN 1-188  
1 | 39S ribosomal protein L33, mitochondrial | RM33_HUMAN 1-65  
2 | 39S ribosomal protein L34, mitochondrial | RM34_HUMAN 1-92  
3 | 39S ribosomal protein L35, mitochondrial | RM35_HUMAN 1-188  
4 | 39S ribosomal protein L36, mitochondrial | RM36_HUMAN 1-103  
5 | 39S ribosomal protein L37, mitochondrial | RM37_HUMAN 1-423  
6 | 39S ribosomal protein L38, mitochondrial | RM38_HUMAN 1-380  
7 | 39S ribosomal protein L39, mitochondrial | RM39_HUMAN 1-338  
8 | 39S ribosomal protein L40, mitochondrial | RM40_HUMAN 1-206  
9 | 39S ribosomal protein L41, mitochondrial | RM41_HUMAN 1-137  
A | Quinupristin |   
A0 | 28S ribosomal protein S34, mitochondrial | RT34_HUMAN 1-218  
A1 | 28S ribosomal protein S35, mitochondrial | RT35_HUMAN 1-323  
A2 | Coiled-coil-helix-coiled-coil-helix domain-containing protein 1 | CHCH1_HUMAN 1-118  
A3 | Aurora kinase A-interacting protein | AKIP_HUMAN 1-199  
A4 | Pentatricopeptide repeat domain-containing protein 3, mitochondrial | PTCD3_HUMAN 1-689  
AA | 12S mitochondrial rRNA |   
AB | 28S ribosomal protein S2, mitochondrial | RT02_HUMAN 1-296  
AC | 28S ribosomal protein S24, mitochondrial | RT24_HUMAN 1-167  
AD | 28S ribosomal protein S5, mitochondrial | RT05_HUMAN 1-430  
AE | 28S ribosomal protein S6, mitochondrial | RT06_HUMAN 1-125  
AF | 28S ribosomal protein S7, mitochondrial | RT07_HUMAN 1-242  
AG | 28S ribosomal protein S9, mitochondrial | RT09_HUMAN 1-396  
AH | 28S ribosomal protein S10, mitochondrial | RT10_HUMAN 1-201  
AI | 28S ribosomal protein S11, mitochondrial | RT11_HUMAN 1-194  
AJ | 28S ribosomal protein S12, mitochondrial | RT12_HUMAN 1-138  
AK | 28S ribosomal protein S14, mitochondrial | RT14_HUMAN 1-128  
AL | 28S ribosomal protein S15, mitochondrial | RT15_HUMAN 1-257  
AM | 28S ribosomal protein S16, mitochondrial | RT16_HUMAN 1-137  
AN | 28S ribosomal protein S17, mitochondrial | RT17_HUMAN 1-130  
AO | 28S ribosomal protein S18b, mitochondrial | RT18B_HUMAN 1-258  
AP | 28S ribosomal protein S18c, mitochondrial | RT18C_HUMAN 1-142  
AQ | 28S ribosomal protein S21, mitochondrial | RT21_HUMAN 1-87  
AR | 28S ribosomal protein S22, mitochondrial | RT22_HUMAN 1-360  
AS | 28S ribosomal protein S23, mitochondrial | RT23_HUMAN 1-190  
AT | 28S ribosomal protein S25, mitochondrial | RT25_HUMAN 1-173  
AU | 28S ribosomal protein S26, mitochondrial | RT26_HUMAN 1-205  
AV | 28S ribosomal protein S27, mitochondrial | RT27_HUMAN 1-414  
AW | 28S ribosomal protein S28, mitochondrial | RT28_HUMAN 1-187  
AX | 28S ribosomal protein S29, mitochondrial | RT29_HUMAN 1-398  
AY | 28S ribosomal protein S31, mitochondrial | RT31_HUMAN 1-395  
AZ | 28S ribosomal protein S33, mitochondrial | RT33_HUMAN 1-106  
XA | 16S mitochondrial rRNA |   
XB | mitochondrial tRNAVal |   
XD | 39S ribosomal protein L2, mitochondrial | RM02_HUMAN 1-305  
XE | 39S ribosomal protein L3, mitochondrial | RM03_HUMAN 1-348  
XF | 39S ribosomal protein L4, mitochondrial | RM04_HUMAN 1-311  
XH | 39S ribosomal protein L9, mitochondrial | RM09_HUMAN 1-267  
XI | 39S ribosomal protein L10, mitochondrial | RM10_HUMAN 1-261  
XJ | 39S ribosomal protein L11, mitochondrial | RM11_HUMAN 1-190  
XK | 39S ribosomal protein L13, mitochondrial | RM13_HUMAN 1-178  
XL | 39S ribosomal protein L14, mitochondrial | RM14_HUMAN 1-145  
XM | 39S ribosomal protein L15, mitochondrial | RM15_HUMAN 1-296  
XN | 39S ribosomal protein L16, mitochondrial | RM16_HUMAN 1-251  
XO | 39S ribosomal protein L17, mitochondrial | RM17_HUMAN 1-175  
XP | 39S ribosomal protein L18, mitochondrial | RM18_HUMAN 0-179  
XQ | 39S ribosomal protein L19, mitochondrial | RM19_HUMAN 1-292  
XR | 39S ribosomal protein L20, mitochondrial | RM20_HUMAN 1-149  
XS | 39S ribosomal protein L21, mitochondrial | RM21_HUMAN 1-205  
XT | 39S ribosomal protein L22, mitochondrial | RM22_HUMAN 7-212  
XU | 39S ribosomal protein L23, mitochondrial | RM23_HUMAN 1-153  
XV | 39S ribosomal protein L24, mitochondrial | RM24_HUMAN 1-216  
XW | 39S ribosomal protein L27, mitochondrial | RM27_HUMAN 1-148  
XX | 39S ribosomal protein L28, mitochondrial | RM28_HUMAN 1-256  
XY | 39S ribosomal protein L47, mitochondrial | RM47_HUMAN 1-250  
XZ | 39S ribosomal protein L30, mitochondrial | RM30_HUMAN 1-161  
a | 39S ribosomal protein L42, mitochondrial | RM42_HUMAN 1-142  
b | 39S ribosomal protein L43, mitochondrial | RM43_HUMAN 1-215  
c | 39S ribosomal protein L44, mitochondrial | RM44_HUMAN 1-332  
d | 39S ribosomal protein L45, mitochondrial | RM45_HUMAN 8-306  
e | 39S ribosomal protein L46, mitochondrial | RM46_HUMAN 1-279  
f | 39S ribosomal protein L48, mitochondrial | RM48_HUMAN 1-212  
g | 39S ribosomal protein L49, mitochondrial | RM49_HUMAN 1-166  
h | 39S ribosomal protein L50, mitochondrial | RM50_HUMAN 1-158  
i | 39S ribosomal protein L51, mitochondrial | RM51_HUMAN 1-128  
j | 39S ribosomal protein L52, mitochondrial | RM52_HUMAN 1-123  
k | 39S ribosomal protein L53, mitochondrial | RM53_HUMAN 1-112  
l | 39S ribosomal protein L54, mitochondrial | RM54_HUMAN 1-138  
m | 39S ribosomal protein L55, mitochondrial | RM55_HUMAN 1-127  
o | Ribosomal protein 63, mitochondrial | RT63_HUMAN 1-102  
p | Peptidyl-tRNA hydrolase ICT1, mitochondrial | ICT1_HUMAN 1-206  
q | Growth arrest and DNA damage-inducible proteins-interacting protein 1 | G45IP_HUMAN 1-222  
r | 39S ribosomal protein S18a, mitochondrial | RT18A_HUMAN 1-196  
r1 | mRNA |   
r2 | A/P-tRNA |   
r3 | P/E-tRNA |   
s | 39S ribosomal protein S30, mitochondrial | RT30_HUMAN 1-439  
t1 t2 t3 t4 t5 t6 | 39S ribosomal protein L12, mitochondrial | RM12_HUMAN -60-137  
  
Non-standard residues in 6zse #16  
---  
004 — (2S)-amino(phenyl)ethanoic acid (L-Phenylglycine)  
DBB — D-α-aminobutyric acid  
DOL — 5-(2-diethylamino-
ethanesulfonyl)-21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triaza-
tricyclo[23.2.1.00,255]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetraone
(dalfopristin)  
GTP — guanosine-5'-triphosphate  
MG — magnesium ion  
MHT — (3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane  
MHV — 4-oxo-L-pipecolic acid  
MHW — 3-hydroxypicolinic acid  
Y5P — 1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyrimidine (pyrimidine
riboside-5'-monophosphate)  
ZN — zinc ion  
  
20 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Deleted 92 extra chains, 49 N-terminal residues, 204 non-polymer residues more
than 3.0 Angstroms away.  
Alignment of 6zse chain e to query has RMSD 1.29 using 6 of 134 paired
residues within cutoff distance 2.0  

> close #16

> close #13#10-12,14-15

> show #!8 models

> show #!9 models

> close #8

> show #!6 models

> close #6

> show #5 models

> hide #5 models

> show #2 models

> similarstructures ligands

> hide #2 models

> show #!3 models

> hide #!3 models

> show #2 models

> show #!7 models

> hide #!7 models

> show #!7 models

> close #7

> show #5 models

> hide #5 models

> show #!4 models

> hide #!4 models

> show #!3 models

> hide #!9 models

> hide #!3 models

> hide #2 models

> hide #!1 models

> show #!1 models

> select add #1

5458 atoms, 5210 bonds, 18 pseudobonds, 1018 residues, 2 models selected  

> coulombic sel

The following residues are missing heavy (non-hydrogen) atoms, which may
result in inaccurate electrostatics:  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L MET 1  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L LYS 9  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L ARG 12  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L SER 18  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L GLU 22  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L LYS 24  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L LYS 29  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L GLU 33  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L GLU 35  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L HIS 37  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L ARG 38  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L LYS 58  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/L LYS 131  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M ASP 2  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M ARG 3  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M TYR 4  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M LEU 6  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M ARG 12  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M ASP 15  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M SER 18  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M ARG 20  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M ASP 21  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M GLU 22  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M GLU 28  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M GLU 33  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M GLU 35  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M LYS 131  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M LYS 137  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/M GLU 145  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/N LYS 24  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/N LYS 29  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/N GLU 33  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/N ARG 38  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/N GLU 91  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/O ARG 12  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/O GLU 127  
ADPR-TK2284-NEB7-5_refine_061.pdb #1/O LYS 131  

Using Amber 20 recommended default charges and atom types for standard
residues  
Coulombic values for ADPR-TK2284-NEB7-5_refine_061.pdb_L SES surface #1.2:
minimum, -27.09, mean -4.38, maximum 7.80  
Coulombic values for ADPR-TK2284-NEB7-5_refine_061.pdb_M SES surface #1.3:
minimum, -27.18, mean -2.21, maximum 8.76  
Coulombic values for ADPR-TK2284-NEB7-5_refine_061.pdb_N SES surface #1.4:
minimum, -20.63, mean -3.56, maximum 6.22  
Coulombic values for ADPR-TK2284-NEB7-5_refine_061.pdb_O SES surface #1.5:
minimum, -26.52, mean -2.91, maximum 8.80  
To also show corresponding color key, enter the above coulombic command and
add key true  

> hide sel surfaces

> select clear

Drag select of 3 atoms, 3 residues, 3 bonds  

> select clear

> hide #!1 models

> show #2 models

> select :91

73 atoms, 61 bonds, 12 residues, 5 models selected  

> show sel & #2 atoms

> hide #2 models

> show #!1 models

> select clear

> close #1

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/ADPR-TK2284-NEB7-5_refine_068-coot-1.pdb

Chain information for ADPR-TK2284-NEB7-5_refine_068-coot-1.pdb #1  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  
Drag select of 4 atoms, 38 residues, 3 bonds  

> select clear

> show #2 models

> close #1-2,5#3-4,9

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Manuscript/TK2284 Structure Manuscript/New
> Figure 4/Image of Assymetric Bending of the N-terminst.cxs"

> view name session-start

opened ChimeraX session  

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/ADPR-TK2284-NEB7-5_refine_068-coot-1.pdb

Chain information for ADPR-TK2284-NEB7-5_refine_068-coot-1.pdb #7  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/ADPR-TK2284-NEB7-5_refine_068-coot-1 copy.pdb"

Chain information for ADPR-TK2284-NEB7-5_refine_068-coot-1 copy.pdb #8  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

Cell requested for row 5 is out of bounds for table with 9 rows! Resizing
table model.  

> hide #!6 models

> hide #7 models

> hide #!1 models

> select #8/L:158

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select up

63 atoms, 63 bonds, 8 residues, 1 model selected  

> select up

1236 atoms, 1260 bonds, 166 residues, 1 model selected  

> select up

5464 atoms, 5210 bonds, 1026 residues, 1 model selected  

> select down

1236 atoms, 1260 bonds, 166 residues, 1 model selected  

> delete sel

> select clear

> select #8/M:86

8 atoms, 7 bonds, 1 residue, 1 model selected  

> select up

107 atoms, 106 bonds, 13 residues, 1 model selected  

> select up

1244 atoms, 1268 bonds, 168 residues, 1 model selected  

> delete sel

Drag select of 51 atoms, 28 bonds  

> delete sel

> show #7 models

> hide #8 models

> select #7/N:157

4 atoms, 3 bonds, 1 residue, 1 model selected  

> select up

63 atoms, 63 bonds, 8 residues, 1 model selected  

> select up

1279 atoms, 1304 bonds, 167 residues, 1 model selected  

> delete sel

> select clear

> select #7/O:83

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select up

107 atoms, 106 bonds, 13 residues, 1 model selected  

> select up

1295 atoms, 1320 bonds, 167 residues, 1 model selected  

> delete sel

> select clear

Drag select of 56 atoms, 2 residues, 34 bonds  

> select clear

Drag select of 8 atoms, 3 residues, 6 bonds  

> select clear

Drag select of 52 atoms, 28 bonds  

> delete sel

> select clear

> show #8 models

> show #!1 models

> view #1 clip false

> mmaker #7 to #1

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker Ca_8oxoATP_refine_033-FINAL.pdb, chain A (#1) with ADPR-
TK2284-NEB7-5_refine_068-coot-1.pdb, chain M (#7), sequence alignment score =
845  
RMSD between 122 pruned atom pairs is 0.530 angstroms; (across all 166 pairs:
2.660)  
  

> mmaker #8 to #1

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker Ca_8oxoATP_refine_033-FINAL.pdb, chain A (#1) with ADPR-
TK2284-NEB7-5_refine_068-coot-1 copy.pdb, chain O (#8), sequence alignment
score = 842.6  
RMSD between 156 pruned atom pairs is 0.544 angstroms; (across all 166 pairs:
1.003)  
  

> dssp

> hide #7 models

> show #7 models

> hide #8 models

Drag select of 7 residues, 1 atoms, 2 bonds  

> select clear

> hide #!1 models

> show #8 models

Drag select of 12 residues, 3 atoms, 2 bonds  

> select clear

Drag select of 2 residues  

> select clear

Drag select of 2 atoms, 35 residues, 1 bonds  

> select #7/M:81

7 atoms, 6 bonds, 1 residue, 1 model selected  

> select clear

> show #!1 models

> hide #7 models

> hide #8 models

> show #8 models

> hide #!1 models

> show #!1 models

> select add #1

2707 atoms, 2653 bonds, 441 residues, 1 model selected  

> select add #8

5640 atoms, 5306 bonds, 1108 residues, 4 models selected  

> show sel atoms

> select clear

Drag select of 7 atoms, 4 residues, 6 bonds  

> select clear

> hide #!1 models

> show #7 models

> show #7-8 atoms

> undo

> show #7 models

> hide #!1 models

> select #8:1-39

673 atoms, 636 bonds, 128 residues, 1 model selected  

> ui tool show Axes/Planes/Centroids

> define centroid sel

Centroid 'centroid' placed at [ 11.17406686 -11.45223477 41.59986924]  

> select #7:1-39

581 atoms, 543 bonds, 126 residues, 1 model selected  

> define centroid sel

Centroid 'centroid' placed at [13.33047676 59.13523064 15.96178657]  
centroid #7.1 to centroid #8.1: distance: 2.913Å  

> distance
> #!7/A:1#!7/A:5#!7/B:11#!7/B:12#!7/B:13#!7/B:14#!7/C:1#!7/C:2#!7/C:3#!7/C:4#!7/C:5#!7/C:17#!7/C:18#!7/C:19#!7/C:20#!7/C:22#!7/C:23#!7/C:24#!7/C:25#!7/C:26#!7/C:27#!7/C:28#!7/C:29#!7/C:30#!7/C:31#!7/C:32#!7/C:33#!7/D:2#!7/D:3#!7/D:4#!7/L:1#!7/L:2#!7/L:3#!7/L:4#!7/L:5#!7/L:6#!7/L:7#!7/L:8#!7/L:9#!7/L:10#!7/L:11#!7/L:12#!7/L:13#!7/L:14#!7/L:15#!7/L:16#!7/L:17#!7/L:18#!7/L:19#!7/L:20#!7/L:21#!7/L:22#!7/L:23#!7/L:24#!7/L:25#!7/L:26#!7/L:27#!7/L:28#!7/L:29#!7/L:30#!7/L:31#!7/L:32#!7/L:33#!7/L:34#!7/L:35#!7/L:36#!7/L:37#!7/L:38#!7/L:39#!7/M:1#!7/M:2#!7/M:3#!7/M:4#!7/M:5#!7/M:6#!7/M:7#!7/M:8#!7/M:9#!7/M:10#!7/M:11#!7/M:12#!7/M:13#!7/M:14#!7/M:15#!7/M:16#!7/M:17#!7/M:18#!7/M:19#!7/M:20#!7/M:21#!7/M:22#!7/M:23#!7/M:24#!7/M:25#!7/M:26#!7/M:27#!7/M:28#!7/M:29#!7/M:30#!7/M:31#!7/M:32#!7/M:33#!7/M:34#!7/M:35#!7/M:36#!7/M:37#!7/M:38#!7/M:39#!7/S:16#!7/S:20#!7/S:21#!7/S:23#!7/S:24#!7/S:25#!7/S:26#!7/S:27#!7/S:28#!7/S:29#!7/S:30#!7/S:31#!7/S:33#!7/S:34#!7/S:35#!7/S:36#!7/S:37#!7/S:39
> #7.1#8.1

Distance between centroid #7.1 and 581 atoms: min 1.054Å (ADPR-
TK2284-NEB7-5_refine_068-coot-1.pdb #!7/L LEU 6 N), average: 13.921Å, max
72.681Å (ADPR-TK2284-NEB7-5_refine_068-coot-1.pdb #!7/S HOH 34 O)  
Distance between centroid #8.1 and 581 atoms: min 1.534Å (ADPR-
TK2284-NEB7-5_refine_068-coot-1.pdb #!7/L LEU 6 C), average: 14.353Å, max
71.864Å (ADPR-TK2284-NEB7-5_refine_068-coot-1.pdb #!7/S HOH 34 O)  

> select clear

> hide #!7 models

> show #!7 models

> select clear

> select #7.1

1 atom, 1 residue, 1 model selected  

> select add #8.1

2 atoms, 2 residues, 2 models selected  

> distance #7.1 #8.1

Distance between centroid #7.1 and centroid #8.1: 2.913Å  

> close #7.1#8.1

> select #7:1-37

552 atoms, 514 bonds, 121 residues, 1 model selected  

> define centroid sel

Centroid 'centroid' placed at [13.3955942 59.54851268 15.66290217]  

> select #7:1-36

542 atoms, 504 bonds, 119 residues, 2 models selected  

> define centroid sel

Centroid 'centroid' placed at [23.76848081 36.10778151 12.79497378]  
centroid #7.1 to centroid #10: distance: 0.170Å  

> close #10#7.1

> define centroid sel

Centroid 'centroid' placed at [13.36444547 59.70951017 15.61769501]  

> select #8:1-36

622 atoms, 585 bonds, 119 residues, 1 model selected  

> define centroid sel

Centroid 'centroid' placed at [ 11.25092926 -11.90938424 41.93952572]  

> select clear

> select #8.1

1 atom, 1 residue, 1 model selected  

> select add #7.1

2 atoms, 2 residues, 2 models selected  

> distance #8.1 #7.1

Distance between centroid #8.1 and centroid #7.1: 3.031Å  

> hide #!7 models

> show #!1 models

> hide #!8 models

> hide #9.1 models

> hide #!9 models

> show #!8 models

> show #!7 models

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Manuscript/TK2284 Structure Manuscript/New
> Figure 4/Overall View 1.cxs"

> view name session-start

opened ChimeraX session  

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Last-Refinement.pdb

Chain information for Last-Refinement.pdb #6  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> mmaker #6 to #1

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker Ca_8oxoATP_refine_033-FINAL.pdb, chain A (#1) with Last-
Refinement.pdb, chain M (#6), sequence alignment score = 845  
RMSD between 123 pruned atom pairs is 0.560 angstroms; (across all 166 pairs:
2.626)  
  

> hide #6 models

> hide #!5.1 models

> hide #!5 models

> show #6 models

> hide #!1 models

> cartoon style thickness 1.2

> cartoon style width 2.5

> show #!1 models

> show #!5 models

> hide #!5 models

> show #!5.1 models

Drag select of 47 residues  

> select clear

> open /Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/Refine_82/ADPR-TK2284-NEB7-5_refine_082.pdb

Chain information for ADPR-TK2284-NEB7-5_refine_082.pdb #7  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> mmaker #7 to #1

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker Ca_8oxoATP_refine_033-FINAL.pdb, chain A (#1) with ADPR-
TK2284-NEB7-5_refine_082.pdb, chain M (#7), sequence alignment score = 845  
RMSD between 123 pruned atom pairs is 0.560 angstroms; (across all 166 pairs:
2.626)  
  

> cartoon style thickness 1.2

> cartoon style width 2.5

> hide #!5 models

> show #!5 models

> hide #6 models

> hide #!5.1 models

> show #!5.1 models

Drag select of 10 residues  

> select clear

> dssp

> close #7

> close #6

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Manuscript/TK2284 Structure
> Manuscript/ADPR_TK2284_Refine_84/ADPR-TK2284-NEB7-5_refine_084.pdb"

Chain information for ADPR-TK2284-NEB7-5_refine_084.pdb #6  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Manuscript/TK2284 Structure Manuscript/New
> Figure 4/Image of Assymetric Bending of the N-terminst.cxs"

> view name session-start

opened ChimeraX session  

> hide #!6 models

> open "/Users/mbanco/Library/CloudStorage/OneDrive-
> NewEnglandBiolabs/Documents/Manuscript/TK2284 Structure
> Manuscript/ADPR_TK2284_Refine_84/ADPR-TK2284-NEB7-5_refine_084.pdb"

Chain information for ADPR-TK2284-NEB7-5_refine_084.pdb #7  
---  
Chain | Description  
L | No description available  
M | No description available  
N | No description available  
O | No description available  
  
24 atoms have alternate locations. Control/examine alternate locations with
Altloc Explorer [start tool...] or the altlocs command.  
Computing secondary structure  

> mmaker #7 to #1

Parameters  
---  
Chain pairing | bb  
Alignment algorithm | Needleman-Wunsch  
Similarity matrix | BLOSUM-62  
SS fraction | 0.3  
Gap open (HH/SS/other) | 18/18/6  
Gap extend | 1  
SS matrix |  |  | H | S | O  
---|---|---|---  
H | 6 | -9 | -6  
S |  | 6 | -6  
O |  |  | 4  
Iteration cutoff | 2  
  
Matchmaker Ca_8oxoATP_refine_033-FINAL.pdb, chain A (#1) with ADPR-
TK2284-NEB7-5_refine_084.pdb, chain M (#7), sequence alignment score = 845  
RMSD between 123 pruned atom pairs is 0.561 angstroms; (across all 166 pairs:
2.624)  
  

> select #7/O:161

11 atoms, 10 bonds, 1 residue, 1 model selected  

> select up

63 atoms, 63 bonds, 8 residues, 1 model selected  

> select up

1295 atoms, 1320 bonds, 167 residues, 1 model selected  

> hide sel cartoons

> select #7/N:98

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select up

55 atoms, 55 bonds, 7 residues, 1 model selected  

> select up

1274 atoms, 1299 bonds, 166 residues, 1 model selected  

> select up

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> select clear

> select #7/M:168

10 atoms, 10 bonds, 1 residue, 1 model selected  

> select up

48 atoms, 48 bonds, 6 residues, 1 model selected  

> select up

1249 atoms, 1273 bonds, 169 residues, 1 model selected  

> select clear

> select #7/N:97

7 atoms, 6 bonds, 1 residue, 1 model selected  

> select up

55 atoms, 55 bonds, 7 residues, 1 model selected  

> select up

1274 atoms, 1299 bonds, 166 residues, 1 model selected  

> hide sel cartoons

> select clear

> hide #7#!1 atoms

> cartoon style thickness 1.2

> cartoon style width 2.5

> color #1 #009051ff

> color #1 #008f00ff

> color #1 #4f8f00ff

> color #1 #929000ff

> color #1 #fffb00ff

> color #1 #00f900ff

> color #1 #d783ffff

> color #1 #ff9300ff

> color #1 #ff2600ff

> color #1 #ff9300ff

> color #1 #945200ff

> color #1 #929000ff

> color #1 #fffb00ff

> color #1 #945200ff

> color #1 #0096ffff

> color #1 #9437ffff

> color #1 silver

> color #1 #d6d6d6ff

> color #1 silver

> color #1 darkgrey

> color #1 #00fa92ff

> color #1 #00f900ff

> color #1 #8efa00ff

> color #1 #fffb00ff

> color #1 #0433ffff

> color #1 #9437ffff

> color #1 #7a81ffff

> color #1 #d783ffff

> color #1 #73fdffff

> color #1 #73fcd6ff

> color #1 #d4fb79ff

> color #1 #fffc79ff

> color #1 #fffb00ff

> color #1 #fffc79ff

> color #1 #ffd479ff

> color #1 #7a81ffff

> color #1 #0433ffff

> color #1 #011993ff

> color #1 #005493ff

> color #1 #009193ff

> color #1 #ff40ffff

> color #1 #531b93ff

> color #1 #005493ff

> color #1 #009193ff

> color #1 #005493ff

> color #7 silver

> color #7 #929292ff

> color #7 darkgrey

> ui tool show "Side View"

> show #!5 models

> hide #!5 models

> show #!6 models

> hide #!6 models

> select add #1

2707 atoms, 2653 bonds, 441 residues, 1 model selected  

> ui tool show "Color Actions"

> color sel gold

> color sel saddle brown

> color sel brown

> color sel wheat

> color sel azure

> color sel wheat

> color sel white smoke

> color sel pale turquoise

> color sel light sky blue

> color sel sky blue

> color sel light sky blue

> color sel sky blue

> color sel light sky blue

> color sel light blue

> color sel sky blue

> color sel light sky blue

> color sel sky blue

> select clear

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> color sel light coral

> color sel tan

> color sel rosy brown

> color sel dark sea green

> color sel rebecca purple

> color sel hot pink

> color sel orchid

> color sel pale violet red

> color sel midnight blue

> color sel dark slate gray

> color sel dark olive green

> color sel sea green

> color sel green

> color sel forest green

> select clear

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> color sel dark blue

> color sel dark green

> color sel tan

> color sel burly wood

> color sel tan

> color sel rosy brown

> color sel tan

> color sel plum

> color sel light cyan

> color sel plum

> color sel cornflower blue

> color sel medium blue

> color sel magenta

> color sel dim gray

> color sel purple

> color sel hot pink

> color sel magenta

> color sel light blue

> color sel silver

> color sel powder blue

> color sel light gray

> color sel thistle

> color sel tan

> color sel burly wood

> color sel tan

> color sel rosy brown

> color sel tan

> select add #1

8170 atoms, 7863 bonds, 1466 residues, 2 models selected  

> select subtract #7

2707 atoms, 2653 bonds, 441 residues, 3 models selected  

> color sel rosy brown

> color sel dark gray

> color sel rosy brown

> color sel light coral

> color sel rosy brown

> color sel dark sea green

> color sel medium sea green

> color sel sea green

> color sel cyan

> color sel deep sky blue

> color sel cadet blue

> color sel steel blue

> color sel cadet blue

> color sel steel blue

> color sel teal

> color sel steel blue

> select clear

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> color sel deep sky blue

> color sel steel blue

> color sel medium aquamarine

> color sel light sea green

> color sel turquoise

> color sel dodger blue

> color sel tan

> color sel rosy brown

> color sel tan

> color sel burly wood

> color sel tan

> color sel burly wood

> color sel wheat

> color sel pale goldenrod

> color sel burly wood

> select clear

> show #!5 models

> show #!6 models

> hide #!6 models

> hide #!5 models

> show #!6 models

> hide #!6 models

> dssp

Drag select of 16 residues  

> select clear

Drag select of 22 residues  

> select clear

> show #7#!1 atoms

Drag select of 4 atoms, 5 residues, 3 bonds  

> select clear

> undo

Drag select of 11 atoms, 11 residues, 10 bonds  

> select clear

> undo

> select clear

> undo

> select #1:40-50,70-127,150-300

1418 atoms, 1395 bonds, 219 residues, 1 model selected  

> transparency #1:40-50,70-127,150-300 50 cartoons

> transparency #7:40-50,70-127,150-300 50 cartoons

> save /Users/mbanco/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/test.tif width 3041 height 2001 supersample 4 transparentBackground
> true

> show #!6 models

> hide #!6 models

> transparency #7:40-50,70-127,150-300 75 cartoons

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> ui tool show "Color Actions"

> color sel khaki

> color sel pale goldenrod

> color sel moccasin

> color sel navajo white

> color sel peach puff

> color sel pink

> color sel light pink

> color sel antique white

> color sel linen

> color sel ivory

> color sel snow

> color sel violet

> color sel light cyan

> color sel plum

> color sel thistle

> color sel alice blue

> color sel pale violet red

> color sel dark slate gray

> color sel bisque

> color sel peach puff

> color sel pink

> color sel old lace

> color sel light goldenrod yellow

> color sel antique white

> color sel ghost white

> color sel beige

> color sel wheat

> color sel khaki

> color sel pale goldenrod

> select clear

> select ::name="OXO"

64 atoms, 68 bonds, 2 residues, 2 models selected  

> show sel & #!1 atoms

> color (#!1 & sel) yellow

> color (#!1 & sel) byhetero

> select clear

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> color sel plum

> color sel old lace

> color sel thistle

> color sel peach puff

> select clear

> show #!6 models

> hide #!6 models

> select :rib

56 atoms, 56 bonds, 4 residues, 1 model selected  

> show sel atoms

> style sel ball

Changed 56 atom styles  

> color sel byhetero

> select clear

> transparency 0 cartoons

> transparency #7:40-50,105-117,70-127,150-300 75 cartoons

> transparency #1:40-50,105-117,70-127,150-300 75 cartoons

> transparency #1:40-50,105-117,70-127,150-300 0 cartoons

> transparency #7:40-50,105-117,70-127,150-300 75 cartoons

> transparency #1:40-50,105-117,70-127,150-300 75 cartoons

> transparency #1:40-50,70-105,117-127,150-300 75 cartoons

> transparency #1:40-50,105-117,70-127,150-300 0 cartoons

> transparency 0 cartoons

> transparency #1:40-50,70-105,117-127,150-300 75 cartoons

> transparency #7:40-50,70-105,117-127,150-300 75 cartoons

> select clear

> save /Users/mbanco/Documents/Science/TK2284/Structures/TK2284-ADPR-
> NEB7-5/test.tif width 3041 height 2001 supersample 4

> show #!6 models

> hide #!6 models

> transparency #7:40-50,70-105,117-127,150-300 85 cartoons

> transparency #1:40-50,70-105,117-127,150-300 85 cartoons

> transparency #1:40-50,70-108,117-127,150-300 85 cartoons

> transparency #7:40-50,70-108,117-127,150-300 85 cartoons

> select clear

Drag select of 14 atoms, 14 bonds  

> hide sel atoms

Drag select of 13 atoms, 13 bonds  

> select clear

Drag select of 14 atoms, 14 bonds  

> hide sel atoms

Drag select of 4 residues  

> select clear

> save "/Users/mbanco/Documents/Manuscript/TK2284 Structure Manuscript/New
> Figure 4/test.tif" width 3041 height 2001 supersample 4

> color #7 #7a81ffff

> color #7 #011993ff

> color #7 #00fa92ff

> color #7 #945200ff

> undo

> show #!6 models

> transparency 75 surfaces

> hide #!6 models

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> ui tool show "Color Actions"

> color sel rosy brown

> color sel honeydew

> color sel beige

> color sel wheat

> color sel linen

> color sel antique white

> color sel light goldenrod yellow

> color sel old lace

> color sel pale goldenrod

> color sel khaki

> color sel burly wood

> color sel tan

> color sel rosy brown

> select #7/L:65

9 atoms, 8 bonds, 1 residue, 1 model selected  

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> select subtract #7

Nothing selected  

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> color sel bisque

> color sel moccasin

> color sel navajo white

> color sel cornsilk

> color sel seashell

> color sel blanched almond

> color sel khaki

> color sel wheat

> color sel alice blue

> color sel khaki

> select clear

> select add #7

5463 atoms, 5210 bonds, 1025 residues, 1 model selected  

> select clear

> select add #1

2707 atoms, 2653 bonds, 441 residues, 1 model selected  

> color sel cadet blue

> color sel teal

> color sel medium aquamarine

> color sel dark cyan

> color sel cornflower blue

> color sel light sea green

> color sel dodger blue

> color sel deep sky blue

> color sel teal

> color sel medium aquamarine

> color sel dark cyan

> select clear

> show #!6 models

> hide #!6 models

> show #!6 models

> hide #!6 models


===== Log before crash end =====

Log:
UCSF ChimeraX version: 1.10rc202505150242 (2025-05-15)  
© 2016-2025 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  




OpenGL version: 4.1 Metal - 90.5
OpenGL renderer: Apple M2 Pro
OpenGL vendor: Apple

Python: 3.11.4
Locale: en_US.UTF-8
Qt version: PyQt6 6.8.1, Qt 6.8.2
Qt runtime version: 6.8.2
Qt platform: cocoa
Hardware:

    Hardware Overview:

      Model Name: MacBook Pro
      Model Identifier: Mac14,9
      Model Number: MPHE3LL/A
      Chip: Apple M2 Pro
      Total Number of Cores: 10 (6 performance and 4 efficiency)
      Memory: 16 GB
      System Firmware Version: 13822.1.2
      OS Loader Version: 13822.1.2

Software:

    System Software Overview:

      System Version: macOS 26.0.1 (25A362)
      Kernel Version: Darwin 25.0.0
      Time since boot: 7 days, 21 hours, 21 minutes

Graphics/Displays:

    Apple M2 Pro:

      Chipset Model: Apple M2 Pro
      Type: GPU
      Bus: Built-In
      Total Number of Cores: 16
      Vendor: Apple (0x106b)
      Metal Support: Metal 4
      Displays:
        Color LCD:
          Display Type: Built-in Liquid Retina XDR Display
          Resolution: 3024 x 1964 Retina
          Main Display: Yes
          Mirror: Off
          Online: Yes
          Automatically Adjust Brightness: Yes
          Connection Type: Internal
        HP V27i:
          Resolution: 1920 x 1080 (1080p FHD - Full High Definition)
          UI Looks like: 1920 x 1080 @ 60.00Hz
          Mirror: Off
          Online: Yes
          Rotation: Supported
        LG HDR 4K:
          Resolution: 5120 x 2880 (5K/UHD+ - Ultra High Definition Plus)
          UI Looks like: 2560 x 1440 @ 60.00Hz
          Mirror: Off
          Online: Yes
          Rotation: Supported


Installed Packages:
    alabaster: 1.0.0
    appdirs: 1.4.4
    appnope: 0.1.4
    asttokens: 3.0.0
    auditwheel: 6.3.0
    babel: 2.17.0
    beautifulsoup4: 4.13.3
    blockdiag: 3.0.0
    blosc2: 3.3.3
    build: 1.2.2.post1
    certifi: 2023.11.17
    cftime: 1.6.4.post1
    charset-normalizer: 3.4.2
    ChimeraX-AddCharge: 1.5.18
    ChimeraX-AddH: 2.2.7
    ChimeraX-AlignmentAlgorithms: 2.0.2
    ChimeraX-AlignmentHdrs: 3.6.1
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.20.1
    ChimeraX-AlphaFold: 1.0.1
    ChimeraX-AltlocExplorer: 1.1.2
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Aniso: 1.1.3
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.60.6
    ChimeraX-AtomicLibrary: 14.1.18
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.4
    ChimeraX-BasicActions: 1.1.3
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 3.0.0
    ChimeraX-Boltz: 1.0
    ChimeraX-BondRot: 2.0.4
    ChimeraX-BugReporter: 1.0.2
    ChimeraX-BuildStructure: 2.13.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.5.1
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.4
    ChimeraX-ChangeChains: 1.1
    ChimeraX-CheckWaters: 1.5
    ChimeraX-ChemGroup: 2.0.2
    ChimeraX-Clashes: 2.3
    ChimeraX-ColorActions: 1.0.5
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.8
    ChimeraX-CommandLine: 1.2.6
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.10rc202505150242
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.5
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.4
    ChimeraX-Dicom: 1.2.7
    ChimeraX-DistMonitor: 1.4.2
    ChimeraX-DockPrep: 1.1.4
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ESMFold: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.3
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.4.1
    ChimeraX-Hbonds: 2.5.1
    ChimeraX-Help: 1.3
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.3
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-IUPAC: 1.0
    ChimeraX-KVFinder: 1.6.2
    ChimeraX-Label: 1.1.14
    ChimeraX-ListInfo: 1.2.2
    ChimeraX-Log: 1.2
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.9.1
    ChimeraX-Map: 1.3
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0.1
    ChimeraX-MapFilter: 2.0.1
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.1.1
    ChimeraX-Markers: 1.0.1
    ChimeraX-Mask: 1.0.2
    ChimeraX-MatchMaker: 2.2.1
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.10.1
    ChimeraX-MedicalToolbar: 1.1
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.16
    ChimeraX-MMTF: 2.2
    ChimeraX-ModelArchive: 1.0
    ChimeraX-Modeller: 1.5.19
    ChimeraX-ModelPanel: 1.5.1
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0.3
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-MutationScores: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.2
    ChimeraX-NMRSTAR: 1.0.2
    ChimeraX-NRRD: 1.2
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.14.1
    ChimeraX-OrthoPick: 1.0.1
    ChimeraX-PDB: 2.7.10
    ChimeraX-PDBBio: 1.0.1
    ChimeraX-PDBLibrary: 1.0.4
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1.3
    ChimeraX-ProfileGrids: 1.1.2
    ChimeraX-PubChem: 2.2
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.6.3
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.3.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 4.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.3
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-Segmentations: 3.5.7
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.17.1
    ChimeraX-Shape: 1.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.2.0
    ChimeraX-ShowSequences: 1.0.3
    ChimeraX-SideView: 1.0.1
    ChimeraX-SimilarStructures: 1.0.1
    ChimeraX-Smiles: 2.1.2
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.19.1
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.2.1
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.5.2
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-TaskManager: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.2.3
    ChimeraX-ToolshedUtils: 1.2.4
    ChimeraX-Topography: 1.0
    ChimeraX-ToQuest: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.45.1
    ChimeraX-Umap: 1.0
    ChimeraX-uniprot: 2.3.1
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.4.4
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-vrml: 1.0
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.5
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.2
    contourpy: 1.3.2
    coverage: 7.8.0
    cxservices: 1.2.3
    cycler: 0.12.1
    Cython: 3.0.12
    debugpy: 1.8.14
    decorator: 5.2.1
    docutils: 0.21.2
    executing: 2.2.0
    filelock: 3.18.0
    fonttools: 4.58.0
    funcparserlib: 2.0.0a0
    glfw: 2.9.0
    grako: 3.16.5
    h5py: 3.13.0
    html2text: 2024.2.26
    idna: 3.10
    ihm: 2.2
    imagecodecs: 2024.6.1
    imagesize: 1.4.1
    iniconfig: 2.1.0
    ipykernel: 6.29.5
    ipython: 8.26.0
    ipywidgets: 8.1.7
    jedi: 0.19.1
    Jinja2: 3.1.6
    jupyter_client: 8.6.3
    jupyter_core: 5.7.2
    jupyterlab_widgets: 3.0.15
    kiwisolver: 1.4.8
    line_profiler: 4.2.0
    lxml: 5.3.1
    lz4: 4.4.4
    MarkupSafe: 3.0.2
    matplotlib: 3.10.1
    matplotlib-inline: 0.1.7
    msgpack: 1.1.0
    narwhals: 2.5.0
    ndindex: 1.9.2
    nest-asyncio: 1.6.0
    netCDF4: 1.6.5
    networkx: 3.3
    nibabel: 5.2.0
    nptyping: 2.5.0
    numexpr: 2.10.2
    numpy: 2.3.3
    numpy: 1.26.4
    OpenMM: 8.2.0
    openvr: 1.26.701
    packaging: 24.2
    ParmEd: 4.2.2
    parso: 0.8.4
    pep517: 0.13.1
    pexpect: 4.9.0
    pickleshare: 0.7.5
    pillow: 10.4.0
    pip: 25.0.1
    pkginfo: 1.11.1
    platformdirs: 4.3.8
    plotly: 6.3.0
    pluggy: 1.5.0
    prompt_toolkit: 3.0.51
    psutil: 7.0.0
    ptyprocess: 0.7.0
    pure_eval: 0.2.3
    py-cpuinfo: 9.0.0
    pycollada: 0.8
    pydicom: 2.4.4
    pyelftools: 0.32
    Pygments: 2.18.0
    pyKVFinder: 0.8.2
    pynmrstar: 3.3.5
    pynrrd: 1.0.0
    PyOpenGL: 3.1.9
    PyOpenGL-accelerate: 3.1.9
    pyopenxr: 1.1.4501
    pyparsing: 3.2.3
    pyproject_hooks: 1.2.0
    PyQt6-commercial: 6.8.1
    PyQt6-Qt6: 6.8.2
    PyQt6-WebEngine-commercial: 6.8.0
    PyQt6-WebEngine-Qt6: 6.8.2
    PyQt6_sip: 13.10.0
    pytest: 8.3.5
    pytest-cov: 6.1.1
    python-dateutil: 2.9.0.post0
    pytz: 2025.2
    pyzmq: 26.4.0
    qtconsole: 5.5.2
    QtPy: 2.4.3
    qtshim: 1.1
    RandomWords: 0.4.0
    requests: 2.32.3
    roman-numerals-py: 3.1.0
    scipy: 1.14.0
    setuptools: 78.1.0
    sfftk-rw: 0.8.1
    six: 1.16.0
    snowballstemmer: 3.0.1
    sortedcontainers: 2.4.0
    soupsieve: 2.7
    Sphinx: 8.2.3
    sphinx-autodoc-typehints: 3.1.0
    sphinxcontrib-applehelp: 2.0.0
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 2.0.0
    sphinxcontrib-htmlhelp: 2.1.0
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 2.0.0
    sphinxcontrib-serializinghtml: 2.0.0
    stack-data: 0.6.3
    superqt: 0.7.1
    tables: 3.10.2
    tcia_utils: 1.5.1
    tifffile: 2025.3.13
    tinyarray: 1.2.4
    tomlkit: 0.13.3
    tornado: 6.4.2
    traitlets: 5.14.3
    typing_extensions: 4.13.2
    tzdata: 2025.2
    urllib3: 2.4.0
    wcwidth: 0.2.13
    webcolors: 24.11.1
    wheel: 0.45.1
    wheel-filename: 1.4.2
    widgetsnbextension: 4.0.14

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