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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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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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: | 2023-10-11 | 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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6BQX
| Crystal structure of Escherichia coli DsbA in complex with N-methyl-1-(4-phenoxyphenyl)methanamine | Descriptor: | N-methyl-1-(4-phenoxyphenyl)methanamine, Thiol:disulfide interchange protein DsbA | Authors: | Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J. | Deposit date: | 2017-11-29 | Release date: | 2017-12-27 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.992 Å) | Cite: | Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens. Antioxid. Redox Signal., 29, 2018
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6BR4
| Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine | Authors: | Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J, Martin, J.L. | Deposit date: | 2017-11-29 | Release date: | 2017-12-27 | Last modified: | 2020-01-01 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens. Antioxid. Redox Signal., 29, 2018
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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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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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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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6POQ
| Crystal Structure of EcDsbA in complex with anisidine 16 | Descriptor: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid | 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 (1.8 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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5QKC
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5QKS
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5QL9
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5QLS
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5QM7
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5QKI
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5QKT
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5QLE
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5QLR
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5QM3
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