Thiol:disulfide interchange protein DsbA
Escherichia coli
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 20–207 | Not recorded | LYS LYSINE × 1 A1CJK N-[3-(3-{[(1S)-2-hydroxy-1-phenylethyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate pH 6.1 | Resolution 1.65 Å R-free 0.218 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 20–207 | Not recorded | LYS LYSINE × 1 A1CJK N-[3-(3-{[(1S)-2-hydroxy-1-phenylethyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate pH 6.1 | Resolution 1.65 Å R-free 0.218 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 9PRG | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 2B3S structure of the DSBA mutant (P31G-C33A) Deposited 2005-09-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
Fragment：enzyme DsbA
|
Mutation：P31G , C33A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；PEG 400, Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 7.50
|
Resolution 1.96 Å R-free 0.257 |
| 2B3S structure of the DSBA mutant (P31G-C33A) Deposited 2005-09-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
Fragment：enzyme DsbA
|
Mutation：P31G , C33A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；PEG 400, Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 7.50
|
Resolution 1.96 Å R-free 0.257 |
| 2B3S structure of the DSBA mutant (P31G-C33A) Deposited 2005-09-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
20–208（189 aa）
Fragment：enzyme DsbA
Chain B
20–208（189 aa）
Fragment：enzyme DsbA
|
Mutation：P31G , C33A Mutation：P31G , C33A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；PEG 400, Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 7.50
|
Resolution 1.96 Å R-free 0.257 |
| 2B6M Structure of the DsbA mutant (P31A-C33A) Deposited 2005-10-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：P31A, C33A | PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；293 K；PEG 3350, ammonium phosphate, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.65 Å R-free 0.258 |
| 2B6M Structure of the DsbA mutant (P31A-C33A) Deposited 2005-10-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：P31A, C33A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；293 K；PEG 3350, ammonium phosphate, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.65 Å R-free 0.258 |
| 2HI7 Crystal structure of DsbA-DsbB-ubiquinone complex Deposited 2006-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
20–208（189 aa）
|
Mutation：C33A | ZN ZINC ION × 1 UQ1 UBIQUINONE-1 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；JeffamimeED2001, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.70 Å R-free 0.362 |
| 2HI7 Crystal structure of DsbA-DsbB-ubiquinone complex Deposited 2006-06-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
20–208（189 aa）
|
Mutation：C33A | ZN ZINC ION × 2 UQ1 UBIQUINONE-1 × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；JeffamimeED2001, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.70 Å R-free 0.362 |
| 2LEG Membrane protein complex DsbB-DsbA structure by joint calculations with solid-state NMR and X-ray experimental data Deposited 2011-06-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
20–208（189 aa）
|
Mutation：C33A | ZN ZINC ION × 1 UQ1 UBIQUINONE-1 × 1 |
SOLID-STATE NMR
NMR measurement conditions
pH 7；270 K；Pressure ambient
NMR measurement conditions
pH 7.8；261 K；Pressure ambient
NMR sample composition
15 mg [U-100% 13C; U-100% 15N] DsbA, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
10 mg [2-13C-glycerol; U-15N] DsbA, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
10 mg [1,3-13C-glycerol; U-15N] DsbA, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
7 mg [U-100% 13C; U-100% 15N] DsbB, 2 mg DDM, 7 mg E. coli lipids, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
5 mg [2-13C-glycerol; U-15N] DsbB, 2 mg DDM, 7 mg E. coli lipids, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
4 mg [1,3-13C-glycerol; U-15N] DsbB, 2 mg DDM, 7 mg E. coli lipids, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2NDO Structure of EcDsbA-sulfonamide1 complex Deposited 2016-08-22 | Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | SFQ 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid × 1 |
SOLUTION NMR
NMR measurement conditions
pH 6.8；300 K；Ionic strength (raw mmCIF value) 50；Pressure ambient
NMR measurement conditions
pH 6.8；300 K；Ionic strength (raw mmCIF value) 50；Pressure ambient
NMR sample composition
0.35 mM Isotopomer sample Oxidised EcDsbA, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
0.4 mM [U-99% 13C; U-99% 15N] Oxidised EcDsbA, 1.5 mM Sulfonamide1, 100% D2O | 100% D2O
|
Resolution not provided |
| 2ZUP Updated crystal structure of DsbB-DsbA complex from E. coli Deposited 2008-10-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
20–208（189 aa）
|
Mutation：C33A | ZN ZINC ION × 1 UQ1 UBIQUINONE-1 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7；293 K；23% Jeffamine ED2001, 80mM HEPES, 14.4% glycerol, 2mM ZnCl2, pH 7.0, EVAPORATION, temperature 293K
|
Resolution 3.70 Å R-free 0.334 |
| 3E9J Structure of the charge-transfer intermediate of the transmembrane redox catalyst DsbB Deposited 2008-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
20–208（189 aa）
|
Mutation：C33A | UQ1 UBIQUINONE-1 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.9；277 K；23% PEG550 MME, 50 mM Tris pH 8.9, 1.0 M ammonium formate, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 3.70 Å R-free 0.379 |
| 3E9J Structure of the charge-transfer intermediate of the transmembrane redox catalyst DsbB Deposited 2008-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
20–208（189 aa）
|
Mutation：C33A | UQ1 UBIQUINONE-1 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.9；277 K；23% PEG550 MME, 50 mM Tris pH 8.9, 1.0 M ammonium formate, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 3.70 Å R-free 0.379 |
| 4TKY The complex structure of E. coli DsbA bound to a peptide at the DsbA/DsbB interface Deposited 2014-05-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
20–208（189 aa）
Fragment：UNP residues 20-208
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；Ammonium sulfate, BIS-TRIS, Pentaerythritol ethoxylate
|
Resolution 2.50 Å R-free 0.237 |
| 4TKY The complex structure of E. coli DsbA bound to a peptide at the DsbA/DsbB interface Deposited 2014-05-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
20–208（189 aa）
Fragment：UNP residues 20-208
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；Ammonium sulfate, BIS-TRIS, Pentaerythritol ethoxylate
|
Resolution 2.50 Å R-free 0.237 |
| 4TKY The complex structure of E. coli DsbA bound to a peptide at the DsbA/DsbB interface Deposited 2014-05-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
20–208（189 aa）
Fragment：UNP residues 20-208
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；Ammonium sulfate, BIS-TRIS, Pentaerythritol ethoxylate
|
Resolution 2.50 Å R-free 0.237 |
| 4TKY The complex structure of E. coli DsbA bound to a peptide at the DsbA/DsbB interface Deposited 2014-05-28 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
20–208（189 aa）
Fragment：UNP residues 20-208
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；Ammonium sulfate, BIS-TRIS, Pentaerythritol ethoxylate
|
Resolution 2.50 Å R-free 0.237 |
| 4ZIJ Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid Deposited 2015-04-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–207（188 aa）
Fragment：UNP residues 20-207
|
Not recorded | SFQ 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；100-200 mM KBr, 22-27% PEG 2000 MME
|
Resolution 1.78 Å R-free 0.217 |
| 4ZIJ Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid Deposited 2015-04-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–207（188 aa）
Fragment：UNP residues 20-207
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；100-200 mM KBr, 22-27% PEG 2000 MME
|
Resolution 1.78 Å R-free 0.217 |
| 6BQX Crystal structure of Escherichia coli DsbA in complex with N-methyl-1-(4-phenoxyphenyl)methanamine Deposited 2017-11-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | 9AG N-methyl-1-(4-phenoxyphenyl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.244 |
| 6BQX Crystal structure of Escherichia coli DsbA in complex with N-methyl-1-(4-phenoxyphenyl)methanamine Deposited 2017-11-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.244 |
| 6BR4 Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine Deposited 2017-11-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | 60L ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.215 |
| 6BR4 Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine Deposited 2017-11-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.215 |
| 6PBI Crystal Structure of EcDsbA in a complex with purified morpholine 8 Deposited 2019-06-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | O6Y 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；25-35 % PEG MME 2000,
100-300 mM KBr
|
Resolution 1.90 Å R-free 0.228 |
| 6PBI Crystal Structure of EcDsbA in a complex with purified morpholine 8 Deposited 2019-06-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；25-35 % PEG MME 2000,
100-300 mM KBr
|
Resolution 1.90 Å R-free 0.228 |
| 6PC9 Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 Deposited 2019-06-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | O7P 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；25-35 % PEG MME 2000,
100-300 mM KBr
|
Resolution 2.30 Å R-free 0.244 |
| 6PC9 Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 Deposited 2019-06-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；25-35 % PEG MME 2000,
100-300 mM KBr
|
Resolution 2.30 Å R-free 0.244 |
| 6PD7 Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7 Deposited 2019-06-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OAJ (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；25-35 % PEG MME 2000,
100-300 mM KBr
|
Resolution 1.92 Å R-free 0.231 |
| 6PD7 Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7 Deposited 2019-06-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；25-35 % PEG MME 2000,
100-300 mM KBr
|
Resolution 1.92 Å R-free 0.231 |
| 6PDH Crystal Structure of EcDsbA in a complex with purified pyrazole 9 Deposited 2019-06-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OAV 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；25-35 % PEG MME 2000,
100-300 mM KBr
|
Resolution 1.96 Å R-free 0.245 |
| 6PDH Crystal Structure of EcDsbA in a complex with purified pyrazole 9 Deposited 2019-06-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；25-35 % PEG MME 2000,
100-300 mM KBr
|
Resolution 1.96 Å R-free 0.245 |
| 6PG1 Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6) Deposited 2019-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | O7P 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 2.01 Å R-free 0.264 |
| 6PG1 Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6) Deposited 2019-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 2.01 Å R-free 0.264 |
| 6PG2 Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8) Deposited 2019-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | O6Y 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.91 Å R-free 0.223 |
| 6PG2 Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8) Deposited 2019-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.91 Å R-free 0.223 |
| 6PGJ Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) Deposited 2019-06-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OMJ (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.90 Å R-free 0.226 |
| 6PGJ Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) Deposited 2019-06-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 2 OAJ (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.90 Å R-free 0.226 |
| 6PIQ Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9) Deposited 2019-06-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OAV 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 2.10 Å R-free 0.267 |
| 6PIQ Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9) Deposited 2019-06-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 2.10 Å R-free 0.267 |
| 6PLI Crystal Structure of EcDsbA in a complex with purified oxadiazole 11 Deposited 2019-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | ONY 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.93 Å R-free 0.228 |
| 6PLI Crystal Structure of EcDsbA in a complex with purified oxadiazole 11 Deposited 2019-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.93 Å R-free 0.228 |
| 6PMF Crystal Structure of EcDsbA in complex with aniline 15 Deposited 2019-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | LD9 [6-(phenylamino)-1-benzofuran-3-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.95 Å R-free 0.227 |
| 6PMF Crystal Structure of EcDsbA in complex with aniline 15 Deposited 2019-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.95 Å R-free 0.227 |
| 6PML Crystal Structure of EcDsbA in complex benzyl ether 23 Deposited 2019-07-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 OR4 [6-(benzyloxy)-1-benzofuran-3-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 2.00 Å R-free 0.221 |
| 6PML Crystal Structure of EcDsbA in complex benzyl ether 23 Deposited 2019-07-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 2.00 Å R-free 0.221 |
| 6POH Crystal Structure of EcDsbA in complex alkyl ether 21 Deposited 2019-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OVG (6-butoxy-1-benzofuran-3-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.67 Å R-free 0.189 |
| 6POH Crystal Structure of EcDsbA in complex alkyl ether 21 Deposited 2019-07-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.67 Å R-free 0.189 |
| 6POI Crystal Structure of EcDsbA in complex phenyl ether 25 Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OVS (6-phenoxy-1-benzofuran-3-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.77 Å R-free 0.206 |
| 6POI Crystal Structure of EcDsbA in complex phenyl ether 25 Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.77 Å R-free 0.206 |
| 6POQ Crystal Structure of EcDsbA in complex with anisidine 16 Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OVJ {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.80 Å R-free 0.201 |
| 6POQ Crystal Structure of EcDsbA in complex with anisidine 16 Deposited 2019-07-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.80 Å R-free 0.201 |
| 6PVY E.coli DsbA in complex with benzofuran compound 26 ([6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid) Deposited 2019-07-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OZG [6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid × 1 DMS DIMETHYL SULFOXIDE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.74 Å R-free 0.225 |
| 6PVY E.coli DsbA in complex with benzofuran compound 26 ([6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid) Deposited 2019-07-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.74 Å R-free 0.225 |
| 6PVZ E.coli DsbA in complex with benzofuran compound 28 ((6-benzyl-1-benzofuran-3-yl)acetic acid) Deposited 2019-07-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | OZM (6-benzyl-1-benzofuran-3-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.200 |
| 6PVZ E.coli DsbA in complex with benzofuran compound 28 ((6-benzyl-1-benzofuran-3-yl)acetic acid) Deposited 2019-07-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.200 |
| 6WHD Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2 Deposited 2020-04-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | KFS [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；11-13% PEG8000, 5-7.5% glycerol, 1mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.221 |
| 6WHD Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2 Deposited 2020-04-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | KFS [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293 K；11-13% PEG8000, 5-7.5% glycerol, 1mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.221 |
| 6XSP Crystal structure of E.coli DsbA in complex with 2-(2,6-bis(3-methoxyphenyl)benzofuran-3-yl)acetic acid Deposited 2020-07-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | VCY [2,6-bis(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.30 Å R-free 0.246 |
| 6XSP Crystal structure of E.coli DsbA in complex with 2-(2,6-bis(3-methoxyphenyl)benzofuran-3-yl)acetic acid Deposited 2020-07-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.30 Å R-free 0.246 |
| 6XSQ Crystal structure of E.coli DsbA in complex with 2-(6-(3-methoxyphenyl)-2-(4-methoxyphenyl)benzofuran-3-yl)acetic acid Deposited 2020-07-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | VE7 [6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.30 Å R-free 0.238 |
| 6XSQ Crystal structure of E.coli DsbA in complex with 2-(6-(3-methoxyphenyl)-2-(4-methoxyphenyl)benzofuran-3-yl)acetic acid Deposited 2020-07-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.30 Å R-free 0.238 |
| 6XT3 Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic acid Deposited 2020-07-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | VED 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.232 |
| 6XT3 Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic acid Deposited 2020-07-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.232 |
| 7L76 Crystal Structure of EcDsbA in a complex with 2-(6-Phenylbenzofuran-3-yl)acetic acid Deposited 2020-12-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | XPV (6-phenyl-1-benzofuran-3-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.83 Å R-free 0.224 |
| 7L76 Crystal Structure of EcDsbA in a complex with 2-(6-Phenylbenzofuran-3-yl)acetic acid Deposited 2020-12-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.83 Å R-free 0.224 |
| 7L7C Crystal Structure of EcDsbA in a complex with 2-(6-(3-Methoxyphenyl)benzofuran-3-yl)acetic acid Deposited 2020-12-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | XQ1 [6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.80 Å R-free 0.196 |
| 7L7C Crystal Structure of EcDsbA in a complex with 2-(6-(3-Methoxyphenyl)benzofuran-3-yl)acetic acid Deposited 2020-12-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.80 Å R-free 0.196 |
| 7LHP Crystal Structure of EcDsbA in a complex with methyl 2-(6-bromo-2-phenylbenzofuran-3-yl)acetate Deposited 2021-01-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | Y1G (6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.90 Å R-free 0.225 |
| 7LHP Crystal Structure of EcDsbA in a complex with methyl 2-(6-bromo-2-phenylbenzofuran-3-yl)acetate Deposited 2021-01-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% glycerol, 100mM Na Cacodylate pH6.1, 1mM CuCl2
|
Resolution 1.90 Å R-free 0.225 |
| 7LSM Crystal structure of E.coli DsbA in complex with bile salt taurocholate Deposited 2021-02-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | PEG DI(HYDROXYETHYL)ETHER × 1 TCH TAUROCHOLIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.79 Å R-free 0.207 |
| 7S1C Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1) Deposited 2021-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | 5VA ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.95 Å R-free 0.208 |
| 7S1C Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1) Deposited 2021-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.95 Å R-free 0.208 |
| 7S1D Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) Deposited 2021-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | 648 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.59 Å R-free 0.194 |
| 7S1D Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) Deposited 2021-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.59 Å R-free 0.194 |
| 7S1F Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) Deposited 2021-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | 5VB 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.76 Å R-free 0.201 |
| 7S1F Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) Deposited 2021-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.76 Å R-free 0.201 |
| 7S1L Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) Deposited 2021-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | 62J methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.62 Å R-free 0.190 |
| 7S1L Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) Deposited 2021-09-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate
|
Resolution 1.62 Å R-free 0.190 |
| 7TTV E.coli DsbA in complex with 4-phenyl-2-(3-phenylpropyl)thiazole-5-carboxylic acid Deposited 2022-02-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | QVP 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.227 |
| 7TTV E.coli DsbA in complex with 4-phenyl-2-(3-phenylpropyl)thiazole-5-carboxylic acid Deposited 2022-02-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.99 Å R-free 0.227 |
| 8CXD Crystal Structure of EcDsbA in a complex with phenylmethanol Deposited 2022-05-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 010 phenylmethanol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.80 Å R-free 0.200 |
| 8CXD Crystal Structure of EcDsbA in a complex with phenylmethanol Deposited 2022-05-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 010 phenylmethanol × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.80 Å R-free 0.200 |
| 8CXE Crystal Structure of EcDsbA in a complex with 1H-imidazole Deposited 2022-05-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | IMD IMIDAZOLE × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.47 Å R-free 0.203 |
| 8CXE Crystal Structure of EcDsbA in a complex with 1H-imidazole Deposited 2022-05-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | IMD IMIDAZOLE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.47 Å R-free 0.203 |
| 8CZM Crystal Structure of EcDsbA in a complex with 4-bromo-1H-pyrazole Deposited 2022-05-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | BYZ 4-bromo-1H-pyrazole × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.80 Å R-free 0.221 |
| 8CZM Crystal Structure of EcDsbA in a complex with 4-bromo-1H-pyrazole Deposited 2022-05-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | BYZ 4-bromo-1H-pyrazole × 2 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.80 Å R-free 0.221 |
| 8CZN Crystal Structure of EcDsbA in a complex with 1H-pyrrole-3-carboxylic acid Deposited 2022-05-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | PKN 1H-pyrrole-3-carboxylic acid × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.70 Å R-free 0.215 |
| 8CZN Crystal Structure of EcDsbA in a complex with 1H-pyrrole-3-carboxylic acid Deposited 2022-05-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | PKN 1H-pyrrole-3-carboxylic acid × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.70 Å R-free 0.215 |
| 8D10 Crystal Structure of EcDsbA in a complex with (1-methyl-1H-pyrazol-5-yl)methanamine Deposited 2022-05-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | Q2I 1-(1-methyl-1H-pyrazol-5-yl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.60 Å R-free 0.198 |
| 8D10 Crystal Structure of EcDsbA in a complex with (1-methyl-1H-pyrazol-5-yl)methanamine Deposited 2022-05-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | Q2I 1-(1-methyl-1H-pyrazol-5-yl)methanamine × 2 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.60 Å R-free 0.198 |
| 8D11 Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-5-amine Deposited 2022-05-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | Q2O 1-methyl-1H-pyrazol-5-amine × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.85 Å R-free 0.220 |
| 8D11 Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-5-amine Deposited 2022-05-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | Q2O 1-methyl-1H-pyrazol-5-amine × 3 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.85 Å R-free 0.220 |
| 8D12 Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-4-amine Deposited 2022-05-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | Q3F 1-methyl-1H-pyrazol-4-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.60 Å R-free 0.200 |
| 8D12 Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-4-amine Deposited 2022-05-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | Q3F 1-methyl-1H-pyrazol-4-amine × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.60 Å R-free 0.200 |
| 8DG0 Crystal Structure of EcDsbA in a complex with Urea Deposited 2022-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | URE UREA × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 2.50 Å R-free 0.257 |
| 8DG0 Crystal Structure of EcDsbA in a complex with Urea Deposited 2022-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | URE UREA × 1 CU COPPER (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 2.50 Å R-free 0.257 |
| 8DG1 Crystal Structure of EcDsbA in a complex with DMSO Deposited 2022-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 11 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.95 Å R-free 0.221 |
| 8DG1 Crystal Structure of EcDsbA in a complex with DMSO Deposited 2022-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 9 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.95 Å R-free 0.221 |
| 8DG2 Crystal Structure of EcDsbA in a complex with DMSO Deposited 2022-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.95 Å R-free 0.222 |
| 8DG2 Crystal Structure of EcDsbA in a complex with DMSO Deposited 2022-06-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 7 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.1；293.15 K；11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2
|
Resolution 1.95 Å R-free 0.222 |
| 8DN0 E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide Deposited 2022-07-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | SW0 N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.57 Å R-free 0.194 |
| 8DN0 E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide Deposited 2022-07-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | SW0 N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.57 Å R-free 0.194 |
| 8EOC Crystal structure of E.coli DsbA mutant E24A/K58A Deposited 2022-10-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：E24A, K58A | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.47 Å R-free 0.197 |
| 8EOC Crystal structure of E.coli DsbA mutant E24A/K58A Deposited 2022-10-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：E24A, K58A | GOL GLYCEROL × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.47 Å R-free 0.197 |
| 8EQO Crystal structure of E.coli DsbA mutant K58A Deposited 2022-10-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：K58A | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.62 Å R-free 0.184 |
| 8EQO Crystal structure of E.coli DsbA mutant K58A Deposited 2022-10-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：K58A | GOL GLYCEROL × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.62 Å R-free 0.184 |
| 8EQP Crystal structure of E.coli DsbA mutant E24A/E37A/K58A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：E24A, E37A, K58A | GOL GLYCEROL × 1 FLC CITRATE ANION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.30 Å R-free 0.253 |
| 8EQP Crystal structure of E.coli DsbA mutant E24A/E37A/K58A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：E24A, E37A, K58A | GOL GLYCEROL × 1 FLC CITRATE ANION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.30 Å R-free 0.253 |
| 8EQP Crystal structure of E.coli DsbA mutant E24A/E37A/K58A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
20–208（189 aa）
|
Mutation：E24A, E37A, K58A | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.30 Å R-free 0.253 |
| 8EQP Crystal structure of E.coli DsbA mutant E24A/E37A/K58A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
20–208（189 aa）
|
Mutation：E24A, E37A, K58A | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.30 Å R-free 0.253 |
| 8EQQ Crystal structure of E.coli DsbA mutant E37A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：E37A | FLC CITRATE ANION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.13 Å R-free 0.231 |
| 8EQQ Crystal structure of E.coli DsbA mutant E37A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：E37A | FLC CITRATE ANION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.13 Å R-free 0.231 |
| 8EQQ Crystal structure of E.coli DsbA mutant E37A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
20–208（189 aa）
|
Mutation：E37A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.13 Å R-free 0.231 |
| 8EQQ Crystal structure of E.coli DsbA mutant E37A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
20–208（189 aa）
|
Mutation：E37A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.13 Å R-free 0.231 |
| 8EQR Crystal structure of E.coli DsbA mutant E24A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：E24A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.29 Å R-free 0.259 |
| 8EQR Crystal structure of E.coli DsbA mutant E24A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：E24A | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.29 Å R-free 0.259 |
| 8EQR Crystal structure of E.coli DsbA mutant E24A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
20–208（189 aa）
|
Mutation：E24A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.29 Å R-free 0.259 |
| 8EQR Crystal structure of E.coli DsbA mutant E24A Deposited 2022-10-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
20–208（189 aa）
|
Mutation：E24A | PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；15-20% PEG8000, 0.1M phosphate-citrate, pH 3.8-4.4, 0.2M NaCl
|
Resolution 2.29 Å R-free 0.259 |
| 8U1Y E.coli DsbA in complex with N-(4-(thiophen-3-yl)benzyl)cyclohexanamine Deposited 2023-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | 5V9 ~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.74 Å R-free 0.202 |
| 8U1Y E.coli DsbA in complex with N-(4-(thiophen-3-yl)benzyl)cyclohexanamine Deposited 2023-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.74 Å R-free 0.202 |
| 8U59 EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and N-(4-(thiophen-3-yl)benzyl)cyclohexanamine Deposited 2023-09-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | 5V9 ~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.77 Å R-free 0.222 |
| 8U59 EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and N-(4-(thiophen-3-yl)benzyl)cyclohexanamine Deposited 2023-09-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | SW0 N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.77 Å R-free 0.222 |
| 8UBQ EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and 2-benzyl-4-phenylthiazole-5-carboxylic acid Deposited 2023-09-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | W9H 2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.00 Å R-free 0.223 |
| 8UBQ EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and 2-benzyl-4-phenylthiazole-5-carboxylic acid Deposited 2023-09-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 SW0 N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.00 Å R-free 0.223 |
| 8UF9 EcDsbA in complex with 2-benzyl-4-phenylthiazole-5-carboxylic acid Deposited 2023-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | W9H 2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.16 Å R-free 0.234 |
| 8UF9 EcDsbA in complex with 2-benzyl-4-phenylthiazole-5-carboxylic acid Deposited 2023-10-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.16 Å R-free 0.234 |
| 9NHG E.coli DsbA in complex with N-(2-aminophenyl)-5-methylisoxazole-3-carboxamide Deposited 2025-02-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
20–208（189 aa）
Chain B
20–208（189 aa）
|
Not recorded | A1BX8 N-(2-aminophenyl)-5-methyl-1,2-oxazole-3-carboxamide × 2 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 2.04 Å R-free 0.221 |
| 9NIC E.coli DsbA in complex with N-(2-amino-3-fluorophenyl)-5-methylisoxazole-3-carboxamide Deposited 2025-02-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Not recorded | A1BYA N-(2-amino-3-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.96 Å R-free 0.236 |
| 9NIC E.coli DsbA in complex with N-(2-amino-3-fluorophenyl)-5-methylisoxazole-3-carboxamide Deposited 2025-02-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Not recorded | A1BYA N-(2-amino-3-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide × 1 CU COPPER (II) ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate
|
Resolution 1.96 Å R-free 0.236 |
| 9PRE Crystal structure of oxidised E.coli DsbA in complex with propiolic acid Deposited 2025-07-24 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–207（188 aa）
|
Not recorded | ZN ZINC ION × 2 A1CJH 3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1
mM CuCl2, 100 mM sodium cacodylate pH 6.1
|
Resolution 1.68 Å R-free 0.182 |
| 9PRF Crystal structure of E.coli DsbA in-complex with analogue 6 Deposited 2025-07-24 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–207（188 aa）
|
Not recorded | A1CQW N-[3-(3-{[(2S)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1
mM CuCl2, 100 mM sodium cacodylate pH 6.1
|
Resolution 1.61 Å R-free 0.215 |
| 9PRF Crystal structure of E.coli DsbA in-complex with analogue 6 Deposited 2025-07-24 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–207（188 aa）
|
Not recorded | A1CQW N-[3-(3-{[(2S)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide × 1 A1CJJ N-[3-(3-{[(2R)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1
mM CuCl2, 100 mM sodium cacodylate pH 6.1
|
Resolution 1.61 Å R-free 0.215 |
| 9PRH Crystal structure of E.coli DsbA in-complex with analogue 8 Deposited 2025-07-24 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–207（188 aa）
|
Not recorded | A1CJL N-[3-(3-{[(2R)-2,3-dihydroxypropyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1
mM CuCl2, 100 mM sodium cacodylate pH 6.1
|
Resolution 2.08 Å R-free 0.252 |
| 9PRI Crystal structure of oxidised E.coli DsbA in-complex with analogue 9 Deposited 2025-07-24 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–207（188 aa）
|
Not recorded | A1CJM N-[3-(3-{[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide × 1 1PE PENTAETHYLENE GLYCOL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1
mM CuCl2, 100 mM sodium cacodylate pH 6.1
|
Resolution 1.27 Å R-free 0.194 |
| 9PRJ Crystal structure of E.coli DsbA in-complex with analogue 13 Deposited 2025-07-24 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–207（188 aa）
|
Not recorded | A1CJN N-[3-(3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；11-13% PEG 8000, 5-7.5% glycerol, 1
mM CuCl2, 100 mM sodium cacodylate pH 6.1
|
Resolution 1.81 Å R-free 0.233 |
| 9PRK Crystal structure of E.coli DsbA in complex with analogue 17 Deposited 2025-07-24 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–207（188 aa）
|
Not recorded | A1CJO methyl {2,6-difluoro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3000, TRIS, sodium chloride
|
Resolution 1.76 Å R-free 0.235 |
| 9PRK Crystal structure of E.coli DsbA in complex with analogue 17 Deposited 2025-07-24 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–207（188 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3000, TRIS, sodium chloride
|
Resolution 1.76 Å R-free 0.235 |
| 9PRL Crystal structure of E.coli DsbA in complex with analogue 18 Deposited 2025-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
21–207（187 aa）
|
Not recorded | A1CJP methyl {2-chloro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Sodium phosphate, Potassium phosphate, Sodium acetate pH 4.5
|
Resolution 1.91 Å R-free 0.225 |
| 9PRL Crystal structure of E.coli DsbA in complex with analogue 18 Deposited 2025-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
21–207（187 aa）
|
Not recorded | A1CJP methyl {2-chloro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Sodium phosphate, Potassium phosphate, Sodium acetate pH 4.5
|
Resolution 1.91 Å R-free 0.225 |
| 9PRM Crystal structure of E.coli DsbA in complex with analogue 20 Deposited 2025-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
21–207（187 aa）
|
Not recorded | A1CJQ N-{3-[3-({(2S)-1-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-2-yl}amino)-3-oxoprop-1-yn-1-yl]phenyl}-5-methyl-1,2-oxazole-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3000, sodium chloride, TRIS
|
Resolution 2.10 Å R-free 0.221 |
| 9PRM Crystal structure of E.coli DsbA in complex with analogue 20 Deposited 2025-07-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
21–207（187 aa）
|
Not recorded | A1CJQ N-{3-[3-({(2S)-1-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-2-yl}amino)-3-oxoprop-1-yn-1-yl]phenyl}-5-methyl-1,2-oxazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3000, sodium chloride, TRIS
|
Resolution 2.10 Å R-free 0.221 |
| 9Y0M Crystal structure of Escherichia coli DsbA P151T mutant Deposited 2025-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：P151T | PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1 M Ammonium sulphate
25% PEG 8000
|
Resolution 2.88 Å R-free 0.268 |
| 9Y0M Crystal structure of Escherichia coli DsbA P151T mutant Deposited 2025-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：P151T | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1 M Ammonium sulphate
25% PEG 8000
|
Resolution 2.88 Å R-free 0.268 |
| 9Y0M Crystal structure of Escherichia coli DsbA P151T mutant Deposited 2025-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
20–208（189 aa）
|
Mutation：P151T | PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1 M Ammonium sulphate
25% PEG 8000
|
Resolution 2.88 Å R-free 0.268 |
| 9Y0M Crystal structure of Escherichia coli DsbA P151T mutant Deposited 2025-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
20–208（189 aa）
|
Mutation：P151T | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1 M Ammonium sulphate
25% PEG 8000
|
Resolution 2.88 Å R-free 0.268 |
| 9Y0N Crystal structure of Escherichia coli DsbA G149K mutant Deposited 2025-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：G149K | GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；0.1 M Sodium acetate trihydrate pH 4.6,
2.0M sodium chloride
|
Resolution 2.00 Å R-free 0.243 |
| 9Y0N Crystal structure of Escherichia coli DsbA G149K mutant Deposited 2025-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：G149K | GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；0.1 M Sodium acetate trihydrate pH 4.6,
2.0M sodium chloride
|
Resolution 2.00 Å R-free 0.243 |
| 9Y0O Crystal structure of Escherichia coli DsbA G149T mutant Deposited 2025-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
20–208（189 aa）
|
Mutation：G149T | GOL GLYCEROL × 9 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Ammonium sulphate, 30% w/v Polyethylene glycol 4,000
|
Resolution 1.79 Å R-free 0.225 |
| 9Y0O Crystal structure of Escherichia coli DsbA G149T mutant Deposited 2025-08-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
20–208（189 aa）
|
Mutation：G149T | GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Ammonium sulphate, 30% w/v Polyethylene glycol 4,000
|
Resolution 1.79 Å R-free 0.225 |
| 9Y0P Crystal structure of Escherichia coli DsbA C33A mutant in complex with a peptide derived from LptD - Binding mode I Deposited 2025-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
20–208（189 aa）
|
Mutation：C33A | GOL GLYCEROL × 1 NO3 NITRATE ION × 3 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Calcium acetate hydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 1.47 Å R-free 0.210 |
| 9Y0P Crystal structure of Escherichia coli DsbA C33A mutant in complex with a peptide derived from LptD - Binding mode I Deposited 2025-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
20–208（189 aa）
|
Mutation：C33A | GOL GLYCEROL × 1 NO3 NITRATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Calcium acetate hydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 1.47 Å R-free 0.210 |
| 9Y0Q Crystal structure of Escherichia coli DsbA C33A mutant in complex with a peptide derived from LptD - Binding mode II Deposited 2025-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
20–208（189 aa）
|
Mutation：C33A | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Magnesium nitrate hexahydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 1.47 Å R-free 0.213 |
75 other PDB entries and 151 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | DSBA_ECOLI |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–188； UniProt 20–207 Author chain B； PDBConstruct 1–188； UniProt 20–207 |
