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5QMN	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F5_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.976 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
4OCF	Crystal structure of the disulfide oxidoreductase DsbA (S30XXC33) active site mutant from Proteus mirabilis Descriptor: THIOCYANATE ION, Thiol:disulfide interchange protein Authors: Kurth, F, Martin, J.L. Deposit date: 2014-01-09 Release date: 2014-05-28 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.979 Å) Cite: Crystal Structure of the Dithiol Oxidase DsbA Enzyme from Proteus Mirabilis Bound Non-covalently to an Active Site Peptide Ligand. J.Biol.Chem., 289, 2014
5QOA	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_40) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.979 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QM3	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E1_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.982 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
6XT3	Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic acid Descriptor: 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2020-07-17 Release date: 2021-08-11 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds. Bioorg.Med.Chem., 45, 2021
6PVZ	E.coli DsbA in complex with benzofuran compound 28 ((6-benzyl-1-benzofuran-3-yl)acetic acid) Descriptor: (6-benzyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2019-07-21 Release date: 2019-12-25 Last modified: 2020-10-07 Method: X-RAY DIFFRACTION (1.99 Å) Cite: The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors. Molecules, 24, 2019
7TTV	E.coli DsbA in complex with 4-phenyl-2-(3-phenylpropyl)thiazole-5-carboxylic acid Descriptor: 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2022-02-02 Release date: 2023-04-12 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Methyl probes in proteins for determining ligand binding mode in weak protein-ligand complexes. Sci Rep, 12, 2022
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
6WHD	Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2 Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid Authors: Wang, G, Heras, B. Deposit date: 2020-04-08 Release date: 2020-06-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
4MCU	Crystal structure of disulfide oxidoreductase from Klebsiella pneumoniae in reduced state Descriptor: Thiol:disulfide interchange protein Authors: Kurth, F, Premkumar, L, Martin, J.L. Deposit date: 2013-08-21 Release date: 2013-11-27 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Comparative Sequence, Structure and Redox Analyses of Klebsiella pneumoniae DsbA Show That Anti-Virulence Target DsbA Enzymes Fall into Distinct Classes. Plos One, 8, 2013
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
5QLK	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C7_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.993 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLZ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D6_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.996 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5XUR	Crystal Structure of Rv2466c C22S Mutant Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Thioredoxin-like reductase Rv2466c Authors: Zhang, X, Li, H. Deposit date: 2017-06-25 Release date: 2018-03-14 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.996 Å) Cite: Identification of a Mycothiol-Dependent Nitroreductase from Mycobacterium tuberculosis. ACS Infect Dis, 4, 2018
5XWH	Structure of FrnE, a novel disulfide oxidoreductase from Deinococcus radiodurans crystallized in the presence of GSH Descriptor: FrnE protein Authors: Bihani, S.C, Panicker, L, Kumar, V. Deposit date: 2017-06-29 Release date: 2018-07-04 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2 Å) Cite: Structure of FrnE, a novel disulfide oxidoreductase from Deinococcus radiodurans crystallized in the presence of GSH To Be Published
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
1BED	STRUCTURE OF DISULFIDE OXIDOREDUCTASE Descriptor: DSBA OXIDOREDUCTASE Authors: Hu, S.-H, Martin, J.L. Deposit date: 1996-09-16 Release date: 1997-10-08 Last modified: 2023-08-02 Method: X-RAY DIFFRACTION (2 Å) Cite: Structure of TcpG, the DsbA protein folding catalyst from Vibrio cholerae. J.Mol.Biol., 268, 1997
1U3A	mutant DsbA Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Thiol: disulfide interchange protein dsbA Authors: Serre, L. Deposit date: 2004-07-21 Release date: 2005-05-03 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2 Å) Cite: Intriguing conformation changes associated with the trans/cis isomerization of a prolyl residue in the active site of the DsbA C33A mutant J.Mol.Biol., 347, 2005
1A2J	OXIDIZED DSBA CRYSTAL FORM II Descriptor: DISULFIDE BOND FORMATION PROTEIN Authors: Martin, J.L, Guddat, L.W. Deposit date: 1998-01-06 Release date: 1998-09-16 Last modified: 2023-08-02 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structures of reduced and oxidized DsbA: investigation of domain motion and thiolate stabilization. Structure, 6, 1998
5E59	Crystal structure of reduced state of a novel disulfide oxidoreductase from Deinococcus radiodurans Descriptor: FrnE protein, GLYCEROL Authors: Bihani, S.C, Panicker, L, Kumar, V. Deposit date: 2015-10-08 Release date: 2016-10-12 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2 Å) Cite: drFrnE Represents a Hitherto Unknown Class of Eubacterial Cytoplasmic Disulfide Oxido-Reductases. Antioxid. Redox Signal., 28, 2018
1AC1	DSBA MUTANT H32L Descriptor: DSBA Authors: Guddat, L.W, Martin, J.L. Deposit date: 1997-02-10 Release date: 1997-10-15 Last modified: 2023-08-02 Method: X-RAY DIFFRACTION (2 Å) Cite: Structural analysis of three His32 mutants of DsbA: support for an electrostatic role of His32 in DsbA stability. Protein Sci., 6, 1997
1DSB	CRYSTAL STRUCTURE OF THE DSBA PROTEIN REQUIRED FOR DISULPHIDE BOND FORMATION IN VIVO Descriptor: DSBA Authors: Martin, J.L, Bardwell, J.C.A, Kuriyan, J. Deposit date: 1993-05-24 Release date: 1994-01-31 Last modified: 2024-06-05 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structure of the DsbA protein required for disulphide bond formation in vivo. Nature, 365, 1993
5QLF	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C3_2) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.003 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKO	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A6_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.004 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMR	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F9_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.004 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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