1A24
 
 | | SOLUTION NMR STRUCTURE OF REDUCED DSBA FROM ESCHERICHIA COLI, FAMILY OF 20 STRUCTURES | | Descriptor: | DSBA | | Authors: | Schirra, H.J, Renner, C, Czisch, M, Huber-Wunderlich, M, Holak, T.A, Glockshuber, R. | | Deposit date: | 1998-01-15 | | Release date: | 1998-09-16 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of reduced DsbA from Escherichia coli in solution.
Biochemistry, 37, 1998
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1A2L
 | | REDUCED DSBA AT 2.7 ANGSTROMS RESOLUTION | | Descriptor: | DISULFIDE BOND FORMATION PROTEIN | | Authors: | Martin, J.L, Guddat, L.W. | | Deposit date: | 1998-01-06 | | Release date: | 1998-07-08 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of reduced and oxidized DsbA: investigation of domain motion and thiolate stabilization.
Structure, 6, 1998
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8D12
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8CZM
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8DG0
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8CXD
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8CZN
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8DG1
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8D11
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8CXE
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8D10
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8DG2
 | | Crystal Structure of EcDsbA in a complex with DMSO | | Descriptor: | COPPER (II) ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. | | Deposit date: | 2022-06-23 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.
Rsc Med Chem, 14, 2023
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6PLI
 | | Crystal Structure of EcDsbA in a complex with purified oxadiazole 11 | | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-07-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PC9
 | | Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 | | Descriptor: | 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-17 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
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6POH
 | | Crystal Structure of EcDsbA in complex alkyl ether 21 | | Descriptor: | (6-butoxy-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-03 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
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6PIQ
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9) | | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-26 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PG2
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8) | | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-23 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PBI
 | | Crystal Structure of EcDsbA in a complex with purified morpholine 8 | | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-13 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PML
 | | Crystal Structure of EcDsbA in complex benzyl ether 23 | | Descriptor: | COPPER (II) ION, DI(HYDROXYETHYL)ETHER, Thiol:disulfide interchange protein DsbA, ... | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
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6PGJ
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) | | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-24 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PG1
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6) | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ... | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-23 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PDH
 | | Crystal Structure of EcDsbA in a complex with purified pyrazole 9 | | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-19 | | Release date: | 2020-05-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PD7
 | | Crystal Structure of EcDsbA in a complex with purified morpholine carboxylic acid 7 | | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-18 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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6PMF
 | | Crystal Structure of EcDsbA in complex with aniline 15 | | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(phenylamino)-1-benzofuran-3-yl]acetic acid | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-01 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
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6POI
 | | Crystal Structure of EcDsbA in complex phenyl ether 25 | | Descriptor: | (6-phenoxy-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-04 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
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