Opened 4 months ago
Last modified 4 months ago
#18180 assigned defect
Unable to restore session, blastprotein missing argument, ChimeraX 1.3
| Reported by: | Owned by: | Zach Pearson | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Sequence | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted:
Platform: macOS-10.16-x86_64-i386-64bit
ChimeraX Version: 1.3 (2021-12-08 23:08:33 UTC)
Description
(Describe the actions that caused this problem to occur here)
Log:
UCSF ChimeraX version: 1.3 (2021-12-08)
© 2016-2021 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open "/Users/charlottebryson/Library/Mobile
> Documents/com~apple~CloudDocs/PhD/Thesis/Chapter 2 Pifithrin-Valine/crystal
> structures/PET-16 NRLLLTG DnaK xtal structure.cxs"
Unable to restore session, resetting.
Traceback (most recent call last):
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/core/session.py", line 725, in restore
obj = sm.restore_snapshot(self, data)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/blastprotein/ui/tool.py", line 245, in restore_snapshot
return BlastProteinTool.from_snapshot(session, data)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/blastprotein/ui/tool.py", line 221, in from_snapshot
tmp = cls(
TypeError: __init__() missing 1 required positional argument: 'str'
Log from Thu Jul 10 18:36:08 2025UCSF ChimeraX version: 1.3 (2021-12-08)
© 2016-2021 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open pdb:4R5G format mmcif fromDatabase pdb
4r5g title:
Crystal structure of the DnaK C-terminus with the inhibitor PET-16 [more
info...]
Chain information for 4r5g #1
---
Chain | Description | UniProt
A B | Chaperone protein DnaK | DNAK_ECOLI
Non-standard residues in 4r5g #1
---
3JE — triphenyl(phenylethynyl)phosphonium
4r5g mmCIF Assemblies
---
1| author_defined_assembly
2| software_defined_assembly
> select /A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> hide sel atoms
[Repeated 1 time(s)]
> hide sel cartoons
> surface (#!1 & sel)
> surface hidePatches (#!1 & sel)
> select /B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> surface (#!1 & sel)
> color (#!1 & sel) #8ca0adff
> transparency (#!1 & sel) 20
> select ligand
27 atoms, 30 bonds, 1 residue, 1 model selected
> color sel #d0a415ff
> color sel #f3df95ff
> color sel #fff3ceff
> color sel #f3df95ff
> color sel #ecc492ff
> color sel byhetero
> select clear
> ui tool show "Blast Protein"
> blastprotein /B database pdb cutoff 1e-3 matrix BLOSUM62 maxSeqs 100 name
> bp1
ChimeraX REST job id: V3QBQTPJZ6VQA0UL
BlastProtein finished.
Parsing BLAST results.
> open pdb:4EZX
Summary of feedback from opening 4EZX fetched from pdb
---
note | Fetching compressed mmCIF 4ezx from
http://files.rcsb.org/download/4ezx.cif
4ezx title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLMLTG [more info...]
Chain information for 4ezx #2
---
Chain | Description | UniProt
A B | Chaperone protein DnaK | DNAK_ECOLI
C D | synthetic peptide NRLMLTG |
Non-standard residues in 4ezx #2
---
SO4 — sulfate ion
4ezx mmCIF Assemblies
---
1| software_defined_assembly
2| software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #2/A to #1/B
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 4r5g, chain B (#1) with 4ezx, chain A (#2), sequence alignment
score = 1015
RMSD between 172 pruned atom pairs is 1.139 angstroms; (across all 198 pairs:
1.760)
> hide #2 models
> open pdb:4EZW
Summary of feedback from opening 4EZW fetched from pdb
---
note | Fetching compressed mmCIF 4ezw from
http://files.rcsb.org/download/4ezw.cif
4ezw title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLLLTG [more info...]
Chain information for 4ezw #3
---
Chain | Description | UniProt
A B C D | Chaperone protein DnaK | DNAK_ECOLI
E F G H | synthetic peptide NRLLLTG |
Non-standard residues in 4ezw #3
---
SO4 — sulfate ion
4ezw mmCIF Assemblies
---
1| author_and_software_defined_assembly
2| author_and_software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #3/A to #1/B
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 4r5g, chain B (#1) with 4ezw, chain A (#3), sequence alignment
score = 1006
RMSD between 179 pruned atom pairs is 1.015 angstroms; (across all 198 pairs:
1.672)
> hide #3#!1 cartoons
> hide #3#!1 atoms
> show #3#!1 atoms
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> hide sel atoms
> hide sel target a
> cartoon hide sel
> surface sel
> style sel stick
Changed 239 atom styles
> select #2/C#2/D
128 atoms, 112 bonds, 28 residues, 1 model selected
> select #3/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> cartoon hide (#!3 & sel)
> hide sel atoms
> show sel atoms
> hide #3.2 models
> hide #3.3 models
> hide #3.4 models
> hide #3.1 models
> hide #!3 models
> select #3/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> select #2/A
1809 atoms, 1640 bonds, 395 residues, 1 model selected
> show #1 target ab
> select #2/C
67 atoms, 58 bonds, 15 residues, 1 model selected
> show #!1 atoms
> select #3/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> show #!1 atoms
> select #3/G
61 atoms, 54 bonds, 13 residues, 1 model selected
> show #!1 atoms
> select #3/H
58 atoms, 54 bonds, 10 residues, 1 model selected
> show #!1 atoms
> select #1/A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> hide sel atoms
[Repeated 1 time(s)]
> select #1/B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> hide sel atoms
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> show #!1 atoms
> select #1/A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> show #!1 atoms
[Repeated 1 time(s)]
> hide #!1 atoms
> select #3/A
1808 atoms, 1653 bonds, 383 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/C
1777 atoms, 1650 bonds, 356 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/D
1768 atoms, 1663 bonds, 335 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> open pdb:4EZW
4ezw title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLLLTG [more info...]
Chain information for 4ezw #4
---
Chain | Description | UniProt
A B C D | Chaperone protein DnaK | DNAK_ECOLI
E F G H | synthetic peptide NRLLLTG |
Non-standard residues in 4ezw #4
---
SO4 — sulfate ion
4ezw mmCIF Assemblies
---
1| author_and_software_defined_assembly
2| author_and_software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #4/B to #1/B
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 4r5g, chain B (#1) with 4ezw, chain B (#4), sequence alignment
score = 1006
RMSD between 172 pruned atom pairs is 1.108 angstroms; (across all 198 pairs:
1.748)
> select #4/A
1808 atoms, 1653 bonds, 383 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> select #4/C
1777 atoms, 1650 bonds, 356 residues, 1 model selected
> hide sel atoms
> select #4/D
1768 atoms, 1663 bonds, 335 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> hide sel atoms
> select ligand
692 atoms, 662 bonds, 94 residues, 4 models selected
> show sel & #4#!1 atoms
> select clear
> select ::name="HOH"
1570 atoms, 1570 residues, 4 models selected
> hide sel & #4#!1 atoms
> select ::name="3JE"
27 atoms, 30 bonds, 1 residue, 1 model selected
> select ::name="SO4"
115 atoms, 92 bonds, 23 residues, 3 models selected
> hide sel & #4 atoms
> select #4/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel #a2b6a3ff
> color sel #9dc38eff
> color sel #b7cdb8ff
> color sel #cae2cfff
> color sel #d4dbd5ff
> color sel #c8deceff
> color sel byhetero
> color sel #a2b6a3ff
> color sel byhetero
> select #4/G
61 atoms, 54 bonds, 13 residues, 1 model selected
> hide sel atoms
> select #4/H
58 atoms, 54 bonds, 10 residues, 1 model selected
> hide sel atoms
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel #9c97cbff
> color sel #b7cdb8ff
> select clear
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel byhetero
> select clear
> transparency #1,4 20
> select #1/B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> show sel cartoons
> select clear
> save "/Users/charlottebryson/PET-16 NRLLLTG DnaK xtal structure.png" width
> 1294 height 770 supersample 3 transparentBackground true
> save "/Users/charlottebryson/PET-16 NRLLLTG DnaK xtal structure.cxs"
> save "/Users/charlottebryson/Desktop/PET-16 NRLLLTG DnaK xtal structure.cxs"
——— End of log from Thu Jul 10 18:36:08 2025 ———
opened ChimeraX session
> open "/Users/charlottebryson/Library/Mobile
> Documents/com~apple~CloudDocs/PhD/Thesis/Chapter 2 Pifithrin-Valine/crystal
> structures/PET-16 NRLLLTG DnaK xtal structure.cxs" format session
Unable to restore session, resetting.
Traceback (most recent call last):
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/core/session.py", line 725, in restore
obj = sm.restore_snapshot(self, data)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/blastprotein/ui/tool.py", line 245, in restore_snapshot
return BlastProteinTool.from_snapshot(session, data)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/blastprotein/ui/tool.py", line 221, in from_snapshot
tmp = cls(
TypeError: __init__() missing 1 required positional argument: 'str'
Log from Thu Jul 10 18:36:08 2025UCSF ChimeraX version: 1.3 (2021-12-08)
© 2016-2021 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open pdb:4R5G format mmcif fromDatabase pdb
4r5g title:
Crystal structure of the DnaK C-terminus with the inhibitor PET-16 [more
info...]
Chain information for 4r5g #1
---
Chain | Description | UniProt
A B | Chaperone protein DnaK | DNAK_ECOLI
Non-standard residues in 4r5g #1
---
3JE — triphenyl(phenylethynyl)phosphonium
4r5g mmCIF Assemblies
---
1| author_defined_assembly
2| software_defined_assembly
> select /A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> hide sel atoms
[Repeated 1 time(s)]
> hide sel cartoons
> surface (#!1 & sel)
> surface hidePatches (#!1 & sel)
> select /B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> surface (#!1 & sel)
> color (#!1 & sel) #8ca0adff
> transparency (#!1 & sel) 20
> select ligand
27 atoms, 30 bonds, 1 residue, 1 model selected
> color sel #d0a415ff
> color sel #f3df95ff
> color sel #fff3ceff
> color sel #f3df95ff
> color sel #ecc492ff
> color sel byhetero
> select clear
> ui tool show "Blast Protein"
> blastprotein /B database pdb cutoff 1e-3 matrix BLOSUM62 maxSeqs 100 name
> bp1
ChimeraX REST job id: V3QBQTPJZ6VQA0UL
BlastProtein finished.
Parsing BLAST results.
> open pdb:4EZX
Summary of feedback from opening 4EZX fetched from pdb
---
note | Fetching compressed mmCIF 4ezx from
http://files.rcsb.org/download/4ezx.cif
4ezx title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLMLTG [more info...]
Chain information for 4ezx #2
---
Chain | Description | UniProt
A B | Chaperone protein DnaK | DNAK_ECOLI
C D | synthetic peptide NRLMLTG |
Non-standard residues in 4ezx #2
---
SO4 — sulfate ion
4ezx mmCIF Assemblies
---
1| software_defined_assembly
2| software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #2/A to #1/B
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 4r5g, chain B (#1) with 4ezx, chain A (#2), sequence alignment
score = 1015
RMSD between 172 pruned atom pairs is 1.139 angstroms; (across all 198 pairs:
1.760)
> hide #2 models
> open pdb:4EZW
Summary of feedback from opening 4EZW fetched from pdb
---
note | Fetching compressed mmCIF 4ezw from
http://files.rcsb.org/download/4ezw.cif
4ezw title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLLLTG [more info...]
Chain information for 4ezw #3
---
Chain | Description | UniProt
A B C D | Chaperone protein DnaK | DNAK_ECOLI
E F G H | synthetic peptide NRLLLTG |
Non-standard residues in 4ezw #3
---
SO4 — sulfate ion
4ezw mmCIF Assemblies
---
1| author_and_software_defined_assembly
2| author_and_software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #3/A to #1/B
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 4r5g, chain B (#1) with 4ezw, chain A (#3), sequence alignment
score = 1006
RMSD between 179 pruned atom pairs is 1.015 angstroms; (across all 198 pairs:
1.672)
> hide #3#!1 cartoons
> hide #3#!1 atoms
> show #3#!1 atoms
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> hide sel atoms
> hide sel target a
> cartoon hide sel
> surface sel
> style sel stick
Changed 239 atom styles
> select #2/C#2/D
128 atoms, 112 bonds, 28 residues, 1 model selected
> select #3/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> cartoon hide (#!3 & sel)
> hide sel atoms
> show sel atoms
> hide #3.2 models
> hide #3.3 models
> hide #3.4 models
> hide #3.1 models
> hide #!3 models
> select #3/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> select #2/A
1809 atoms, 1640 bonds, 395 residues, 1 model selected
> show #1 target ab
> select #2/C
67 atoms, 58 bonds, 15 residues, 1 model selected
> show #!1 atoms
> select #3/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> show #!1 atoms
> select #3/G
61 atoms, 54 bonds, 13 residues, 1 model selected
> show #!1 atoms
> select #3/H
58 atoms, 54 bonds, 10 residues, 1 model selected
> show #!1 atoms
> select #1/A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> hide sel atoms
[Repeated 1 time(s)]
> select #1/B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> hide sel atoms
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> show #!1 atoms
> select #1/A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> show #!1 atoms
[Repeated 1 time(s)]
> hide #!1 atoms
> select #3/A
1808 atoms, 1653 bonds, 383 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/C
1777 atoms, 1650 bonds, 356 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/D
1768 atoms, 1663 bonds, 335 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> open pdb:4EZW
4ezw title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLLLTG [more info...]
Chain information for 4ezw #4
---
Chain | Description | UniProt
A B C D | Chaperone protein DnaK | DNAK_ECOLI
E F G H | synthetic peptide NRLLLTG |
Non-standard residues in 4ezw #4
---
SO4 — sulfate ion
4ezw mmCIF Assemblies
---
1| author_and_software_defined_assembly
2| author_and_software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #4/B to #1/B
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 4r5g, chain B (#1) with 4ezw, chain B (#4), sequence alignment
score = 1006
RMSD between 172 pruned atom pairs is 1.108 angstroms; (across all 198 pairs:
1.748)
> select #4/A
1808 atoms, 1653 bonds, 383 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> select #4/C
1777 atoms, 1650 bonds, 356 residues, 1 model selected
> hide sel atoms
> select #4/D
1768 atoms, 1663 bonds, 335 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> hide sel atoms
> select ligand
692 atoms, 662 bonds, 94 residues, 4 models selected
> show sel & #4#!1 atoms
> select clear
> select ::name="HOH"
1570 atoms, 1570 residues, 4 models selected
> hide sel & #4#!1 atoms
> select ::name="3JE"
27 atoms, 30 bonds, 1 residue, 1 model selected
> select ::name="SO4"
115 atoms, 92 bonds, 23 residues, 3 models selected
> hide sel & #4 atoms
> select #4/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel #a2b6a3ff
> color sel #9dc38eff
> color sel #b7cdb8ff
> color sel #cae2cfff
> color sel #d4dbd5ff
> color sel #c8deceff
> color sel byhetero
> color sel #a2b6a3ff
> color sel byhetero
> select #4/G
61 atoms, 54 bonds, 13 residues, 1 model selected
> hide sel atoms
> select #4/H
58 atoms, 54 bonds, 10 residues, 1 model selected
> hide sel atoms
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel #9c97cbff
> color sel #b7cdb8ff
> select clear
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel byhetero
> select clear
> transparency #1,4 20
> select #1/B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> show sel cartoons
> select clear
> save "/Users/charlottebryson/PET-16 NRLLLTG DnaK xtal structure.png" width
> 1294 height 770 supersample 3 transparentBackground true
> save "/Users/charlottebryson/PET-16 NRLLLTG DnaK xtal structure.cxs"
> save "/Users/charlottebryson/Desktop/PET-16 NRLLLTG DnaK xtal structure.cxs"
——— End of log from Thu Jul 10 18:36:08 2025 ———
opened ChimeraX session
> open "/Users/charlottebryson/Library/Mobile
> Documents/com~apple~CloudDocs/PhD/Thesis/Chapter 2 Pifithrin-Valine/crystal
> structures/PET-16 NRLLLTG DnaK xtal structure.cxs" format session
Unable to restore session, resetting.
Traceback (most recent call last):
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/core/session.py", line 725, in restore
obj = sm.restore_snapshot(self, data)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/blastprotein/ui/tool.py", line 245, in restore_snapshot
return BlastProteinTool.from_snapshot(session, data)
File
"/Applications/ChimeraX-1.3.app/Contents/Library/Frameworks/Python.framework/Versions/3.9/lib/python3.9/site-
packages/chimerax/blastprotein/ui/tool.py", line 221, in from_snapshot
tmp = cls(
TypeError: __init__() missing 1 required positional argument: 'str'
Log from Thu Jul 10 18:36:08 2025UCSF ChimeraX version: 1.3 (2021-12-08)
© 2016-2021 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open pdb:4R5G format mmcif fromDatabase pdb
4r5g title:
Crystal structure of the DnaK C-terminus with the inhibitor PET-16 [more
info...]
Chain information for 4r5g #1
---
Chain | Description | UniProt
A B | Chaperone protein DnaK | DNAK_ECOLI
Non-standard residues in 4r5g #1
---
3JE — triphenyl(phenylethynyl)phosphonium
4r5g mmCIF Assemblies
---
1| author_defined_assembly
2| software_defined_assembly
> select /A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> hide sel atoms
[Repeated 1 time(s)]
> hide sel cartoons
> surface (#!1 & sel)
> surface hidePatches (#!1 & sel)
> select /B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> surface (#!1 & sel)
> color (#!1 & sel) #8ca0adff
> transparency (#!1 & sel) 20
> select ligand
27 atoms, 30 bonds, 1 residue, 1 model selected
> color sel #d0a415ff
> color sel #f3df95ff
> color sel #fff3ceff
> color sel #f3df95ff
> color sel #ecc492ff
> color sel byhetero
> select clear
> ui tool show "Blast Protein"
> blastprotein /B database pdb cutoff 1e-3 matrix BLOSUM62 maxSeqs 100 name
> bp1
ChimeraX REST job id: V3QBQTPJZ6VQA0UL
BlastProtein finished.
Parsing BLAST results.
> open pdb:4EZX
Summary of feedback from opening 4EZX fetched from pdb
---
note | Fetching compressed mmCIF 4ezx from
http://files.rcsb.org/download/4ezx.cif
4ezx title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLMLTG [more info...]
Chain information for 4ezx #2
---
Chain | Description | UniProt
A B | Chaperone protein DnaK | DNAK_ECOLI
C D | synthetic peptide NRLMLTG |
Non-standard residues in 4ezx #2
---
SO4 — sulfate ion
4ezx mmCIF Assemblies
---
1| software_defined_assembly
2| software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #2/A to #1/B
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 4r5g, chain B (#1) with 4ezx, chain A (#2), sequence alignment
score = 1015
RMSD between 172 pruned atom pairs is 1.139 angstroms; (across all 198 pairs:
1.760)
> hide #2 models
> open pdb:4EZW
Summary of feedback from opening 4EZW fetched from pdb
---
note | Fetching compressed mmCIF 4ezw from
http://files.rcsb.org/download/4ezw.cif
4ezw title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLLLTG [more info...]
Chain information for 4ezw #3
---
Chain | Description | UniProt
A B C D | Chaperone protein DnaK | DNAK_ECOLI
E F G H | synthetic peptide NRLLLTG |
Non-standard residues in 4ezw #3
---
SO4 — sulfate ion
4ezw mmCIF Assemblies
---
1| author_and_software_defined_assembly
2| author_and_software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #3/A to #1/B
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 4r5g, chain B (#1) with 4ezw, chain A (#3), sequence alignment
score = 1006
RMSD between 179 pruned atom pairs is 1.015 angstroms; (across all 198 pairs:
1.672)
> hide #3#!1 cartoons
> hide #3#!1 atoms
> show #3#!1 atoms
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> hide sel atoms
> hide sel target a
> cartoon hide sel
> surface sel
> style sel stick
Changed 239 atom styles
> select #2/C#2/D
128 atoms, 112 bonds, 28 residues, 1 model selected
> select #3/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> cartoon hide (#!3 & sel)
> hide sel atoms
> show sel atoms
> hide #3.2 models
> hide #3.3 models
> hide #3.4 models
> hide #3.1 models
> hide #!3 models
> select #3/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> select #2/A
1809 atoms, 1640 bonds, 395 residues, 1 model selected
> show #1 target ab
> select #2/C
67 atoms, 58 bonds, 15 residues, 1 model selected
> show #!1 atoms
> select #3/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> show #!1 atoms
> select #3/G
61 atoms, 54 bonds, 13 residues, 1 model selected
> show #!1 atoms
> select #3/H
58 atoms, 54 bonds, 10 residues, 1 model selected
> show #!1 atoms
> select #1/A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> hide sel atoms
[Repeated 1 time(s)]
> select #1/B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> hide sel atoms
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> show #!1 atoms
> select #1/A
1414 atoms, 1426 bonds, 1 pseudobond, 219 residues, 2 models selected
> select #3/E#3/F#3/G#3/H
239 atoms, 216 bonds, 47 residues, 1 model selected
> show #!1 atoms
[Repeated 1 time(s)]
> hide #!1 atoms
> select #3/A
1808 atoms, 1653 bonds, 383 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/C
1777 atoms, 1650 bonds, 356 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> select #3/D
1768 atoms, 1663 bonds, 335 residues, 1 model selected
> show #!1 atoms
> hide #!1 atoms
> open pdb:4EZW
4ezw title:
Crystal structure of the substrate binding domain of E.coli DnaK in complex
with the designer peptide NRLLLTG [more info...]
Chain information for 4ezw #4
---
Chain | Description | UniProt
A B C D | Chaperone protein DnaK | DNAK_ECOLI
E F G H | synthetic peptide NRLLLTG |
Non-standard residues in 4ezw #4
---
SO4 — sulfate ion
4ezw mmCIF Assemblies
---
1| author_and_software_defined_assembly
2| author_and_software_defined_assembly
3| author_and_software_defined_assembly
4| author_and_software_defined_assembly
> matchmaker #4/B to #1/B
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 4r5g, chain B (#1) with 4ezw, chain B (#4), sequence alignment
score = 1006
RMSD between 172 pruned atom pairs is 1.108 angstroms; (across all 198 pairs:
1.748)
> select #4/A
1808 atoms, 1653 bonds, 383 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> select #4/C
1777 atoms, 1650 bonds, 356 residues, 1 model selected
> hide sel atoms
> select #4/D
1768 atoms, 1663 bonds, 335 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> hide sel atoms
> select ligand
692 atoms, 662 bonds, 94 residues, 4 models selected
> show sel & #4#!1 atoms
> select clear
> select ::name="HOH"
1570 atoms, 1570 residues, 4 models selected
> hide sel & #4#!1 atoms
> select ::name="3JE"
27 atoms, 30 bonds, 1 residue, 1 model selected
> select ::name="SO4"
115 atoms, 92 bonds, 23 residues, 3 models selected
> hide sel & #4 atoms
> select #4/E
59 atoms, 54 bonds, 11 residues, 1 model selected
> hide sel atoms
> select #4/B
1817 atoms, 1654 bonds, 392 residues, 1 model selected
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel #a2b6a3ff
> color sel #9dc38eff
> color sel #b7cdb8ff
> color sel #cae2cfff
> color sel #d4dbd5ff
> color sel #c8deceff
> color sel byhetero
> color sel #a2b6a3ff
> color sel byhetero
> select #4/G
61 atoms, 54 bonds, 13 residues, 1 model selected
> hide sel atoms
> select #4/H
58 atoms, 54 bonds, 10 residues, 1 model selected
> hide sel atoms
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel #9c97cbff
> color sel #b7cdb8ff
> select clear
> select #4/F
61 atoms, 54 bonds, 13 residues, 1 model selected
> color sel byhetero
> select clear
> transparency #1,4 20
> select #1/B
1420 atoms, 1436 bonds, 2 pseudobonds, 210 residues, 2 models selected
> show sel cartoons
> select clear
> save "/Users/charlottebryson/PET-16 NRLLLTG DnaK xtal structure.png" width
> 1294 height 770 supersample 3 transparentBackground true
> save "/Users/charlottebryson/PET-16 NRLLLTG DnaK xtal structure.cxs"
> save "/Users/charlottebryson/Desktop/PET-16 NRLLLTG DnaK xtal structure.cxs"
——— End of log from Thu Jul 10 18:36:08 2025 ———
opened ChimeraX session
OpenGL version: 4.1 INTEL-23.0.26
OpenGL renderer: Intel(R) Iris(TM) Plus Graphics OpenGL Engine (1x6x8 (fused) LP
OpenGL vendor: Intel Inc.Hardware:
Hardware Overview:
Model Name: MacBook Air
Model Identifier: MacBookAir9,1
Processor Name: Dual-Core Intel Core i3
Processor Speed: 1.1 GHz
Number of Processors: 1
Total Number of Cores: 2
L2 Cache (per Core): 512 KB
L3 Cache: 4 MB
Hyper-Threading Technology: Enabled
Memory: 8 GB
System Firmware Version: 2075.120.2.0.0 (iBridge: 22.16.15072.0.0,0)
OS Loader Version: 583~1350
Software:
System Software Overview:
System Version: macOS 15.5 (24F74)
Kernel Version: Darwin 24.5.0
Time since boot: 11 days, 16 hours, 20 minutes
Graphics/Displays:
Intel Iris Plus Graphics:
Chipset Model: Intel Iris Plus Graphics
Type: GPU
Bus: Built-In
VRAM (Dynamic, Max): 1536 MB
Vendor: Intel
Device ID: 0x8a5c
Revision ID: 0x0007
Metal Support: Metal 3
Displays:
Color LCD:
Display Type: Built-In Retina LCD
Resolution: 2560 x 1600 Retina
Framebuffer Depth: 30-Bit Color (ARGB2101010)
Main Display: Yes
Mirror: Off
Online: Yes
Automatically Adjust Brightness: No
Connection Type: Internal
Locale: ('en_US', 'UTF-8')
PyQt5 5.15.2, Qt 5.15.2
Installed Packages:
alabaster: 0.7.12
appdirs: 1.4.4
appnope: 0.1.2
Babel: 2.9.1
backcall: 0.2.0
blockdiag: 2.0.1
certifi: 2021.5.30
cftime: 1.5.1.1
charset-normalizer: 2.0.9
ChimeraX-AddCharge: 1.2.2
ChimeraX-AddH: 2.1.11
ChimeraX-AlignmentAlgorithms: 2.0
ChimeraX-AlignmentHdrs: 3.2
ChimeraX-AlignmentMatrices: 2.0
ChimeraX-Alignments: 2.2.3
ChimeraX-AlphaFold: 1.0
ChimeraX-AltlocExplorer: 1.0.1
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.0
ChimeraX-Atomic: 1.31
ChimeraX-AtomicLibrary: 4.2
ChimeraX-AtomSearch: 2.0
ChimeraX-AtomSearchLibrary: 1.0
ChimeraX-AxesPlanes: 2.0
ChimeraX-BasicActions: 1.1
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 2.0
ChimeraX-BondRot: 2.0
ChimeraX-BugReporter: 1.0
ChimeraX-BuildStructure: 2.6.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.1
ChimeraX-ButtonPanel: 1.0
ChimeraX-CageBuilder: 1.0
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.2
ChimeraX-ChemGroup: 2.0
ChimeraX-Clashes: 2.2.2
ChimeraX-ColorActions: 1.0
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5
ChimeraX-CommandLine: 1.1.5
ChimeraX-ConnectStructure: 2.0
ChimeraX-Contacts: 1.0
ChimeraX-Core: 1.3
ChimeraX-CoreFormats: 1.1
ChimeraX-coulombic: 1.3.2
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0
ChimeraX-DataFormats: 1.2.2
ChimeraX-Dicom: 1.0
ChimeraX-DistMonitor: 1.1.5
ChimeraX-DistUI: 1.0
ChimeraX-Dssp: 2.0
ChimeraX-EMDB-SFF: 1.0
ChimeraX-ExperimentalCommands: 1.0
ChimeraX-FileHistory: 1.0
ChimeraX-FunctionKey: 1.0
ChimeraX-Geometry: 1.1
ChimeraX-gltf: 1.0
ChimeraX-Graphics: 1.1
ChimeraX-Hbonds: 2.1.2
ChimeraX-Help: 1.2
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.1
ChimeraX-ItemsInspection: 1.0
ChimeraX-Label: 1.1
ChimeraX-ListInfo: 1.1.1
ChimeraX-Log: 1.1.4
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.8.1
ChimeraX-Map: 1.1
ChimeraX-MapData: 2.0
ChimeraX-MapEraser: 1.0
ChimeraX-MapFilter: 2.0
ChimeraX-MapFit: 2.0
ChimeraX-MapSeries: 2.1
ChimeraX-Markers: 1.0
ChimeraX-Mask: 1.0
ChimeraX-MatchMaker: 2.0.4
ChimeraX-MDcrds: 2.6
ChimeraX-MedicalToolbar: 1.0.1
ChimeraX-Meeting: 1.0
ChimeraX-MLP: 1.1
ChimeraX-mmCIF: 2.4
ChimeraX-MMTF: 2.1
ChimeraX-Modeller: 1.2.6
ChimeraX-ModelPanel: 1.2.1
ChimeraX-ModelSeries: 1.0
ChimeraX-Mol2: 2.0
ChimeraX-Morph: 1.0
ChimeraX-MouseModes: 1.1
ChimeraX-Movie: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nucleotides: 2.0.2
ChimeraX-OpenCommand: 1.7
ChimeraX-PDB: 2.6.5
ChimeraX-PDBBio: 1.0
ChimeraX-PDBLibrary: 1.0.2
ChimeraX-PDBMatrices: 1.0
ChimeraX-PickBlobs: 1.0
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.0.1
ChimeraX-PubChem: 2.1
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1
ChimeraX-RemoteControl: 1.0
ChimeraX-ResidueFit: 1.0
ChimeraX-RestServer: 1.1
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 2.0.1
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.4.6
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0
ChimeraX-Shortcuts: 1.1
ChimeraX-ShowAttr: 1.0
ChimeraX-ShowSequences: 1.0
ChimeraX-SideView: 1.0
ChimeraX-Smiles: 2.1
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.6.1
ChimeraX-STL: 1.0
ChimeraX-Storm: 1.0
ChimeraX-Struts: 1.0
ChimeraX-Surface: 1.0
ChimeraX-SwapAA: 2.0
ChimeraX-SwapRes: 2.1
ChimeraX-TapeMeasure: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.1
ChimeraX-ToolshedUtils: 1.2
ChimeraX-Tug: 1.0
ChimeraX-UI: 1.13.7
ChimeraX-uniprot: 2.2
ChimeraX-UnitCell: 1.0
ChimeraX-ViewDockX: 1.0.1
ChimeraX-VIPERdb: 1.0
ChimeraX-Vive: 1.1
ChimeraX-VolumeMenu: 1.0
ChimeraX-VTK: 1.0
ChimeraX-WavefrontOBJ: 1.0
ChimeraX-WebCam: 1.0
ChimeraX-WebServices: 1.0
ChimeraX-Zone: 1.0
colorama: 0.4.4
cxservices: 1.1
cycler: 0.11.0
Cython: 0.29.24
decorator: 5.1.0
docutils: 0.17.1
filelock: 3.0.12
funcparserlib: 0.3.6
grako: 3.16.5
h5py: 3.6.0
html2text: 2020.1.16
idna: 3.3
ihm: 0.21
imagecodecs: 2021.4.28
imagesize: 1.3.0
ipykernel: 5.5.5
ipython: 7.23.1
ipython-genutils: 0.2.0
jedi: 0.18.0
Jinja2: 3.0.1
jupyter-client: 6.1.12
jupyter-core: 4.9.1
kiwisolver: 1.3.2
lxml: 4.6.3
lz4: 3.1.3
MarkupSafe: 2.0.1
matplotlib: 3.4.3
matplotlib-inline: 0.1.3
msgpack: 1.0.2
netCDF4: 1.5.7
networkx: 2.6.3
numexpr: 2.8.0
numpy: 1.21.2
openvr: 1.16.801
packaging: 21.0
ParmEd: 3.2.0
parso: 0.8.3
pexpect: 4.8.0
pickleshare: 0.7.5
Pillow: 8.3.2
pip: 21.2.4
pkginfo: 1.7.1
prompt-toolkit: 3.0.23
psutil: 5.8.0
ptyprocess: 0.7.0
pycollada: 0.7.1
pydicom: 2.1.2
Pygments: 2.10.0
PyOpenGL: 3.1.5
PyOpenGL-accelerate: 3.1.5
pyparsing: 3.0.6
PyQt5-commercial: 5.15.2
PyQt5-sip: 12.8.1
PyQtWebEngine-commercial: 5.15.2
python-dateutil: 2.8.2
pytz: 2021.3
pyzmq: 22.3.0
qtconsole: 5.1.1
QtPy: 1.11.3
RandomWords: 0.3.0
requests: 2.26.0
scipy: 1.7.1
setuptools: 57.5.0
sfftk-rw: 0.7.1
six: 1.16.0
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
Sphinx: 4.2.0
sphinx-autodoc-typehints: 1.12.0
sphinxcontrib-applehelp: 1.0.2
sphinxcontrib-blockdiag: 2.0.0
sphinxcontrib-devhelp: 1.0.2
sphinxcontrib-htmlhelp: 2.0.0
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.3
sphinxcontrib-serializinghtml: 1.1.5
suds-jurko: 0.6
tifffile: 2021.4.8
tinyarray: 1.2.3
tornado: 6.1
traitlets: 5.1.1
urllib3: 1.26.7
wcwidth: 0.2.5
webcolors: 1.11.1
wheel: 0.37.0
wheel-filename: 1.3.0
Change History (1)
comment:1 by , 4 months ago
| Component: | Unassigned → Sequence |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → assigned |
| Summary: | ChimeraX bug report submission → Unable to restore session, blastprotein missing argument, ChimeraX 1.3 |
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