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2MBS	NMR solution structure of oxidized KpDsbA Descriptor: Thiol:disulfide interchange protein Authors: Kurth, F, Rimmer, K, Premkumar, L, Mohanty, B, Duprez, W, Halili, M.A, Shouldice, S.R, Heras, B, Fairlie, D.P, Scanlon, M.J, Martin, J.L. Deposit date: 2013-08-03 Release date: 2013-12-11 Last modified: 2024-11-27 Method: SOLUTION NMR 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
2NDO	Structure of EcDsbA-sulfonamide1 complex Descriptor: 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA Authors: Williams, M.L, Doak, B.C, Vazirani, M, Ilyichova, O, Wang, G, Bermel, W, Simpson, J.S, Chalmers, D.K, King, G.F, Mobli, M, Scanlon, M.J. Deposit date: 2016-08-22 Release date: 2017-02-08 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
7L76	Crystal Structure of EcDsbA in a complex with 2-(6-Phenylbenzofuran-3-yl)acetic acid Descriptor: (6-phenyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2020-12-26 Release date: 2021-08-11 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.83 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
7LUI	Crystal structure of Vibrio cholerae DsbA in complex with bile salt taurocholate Descriptor: GLYCEROL, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2021-02-22 Release date: 2021-12-29 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials. Chemmedchem, 17, 2022
7LUH	Burkholderia pseudomallei Disulfide bond forming protein A (DsbA) liganded with fragment bromophenoxy propanamide Descriptor: (2~{R})-2-(4-bromanylphenoxy)propanamide, Thiol:disulfide interchange protein Authors: Petit, G.A, Martin, J.L, McMahon, R.M. Deposit date: 2021-02-22 Release date: 2022-01-05 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.84 Å) Cite: Identification and characterization of two drug-like fragments that bind to the same cryptic binding pocket of Burkholderia pseudomallei DsbA. Acta Crystallogr D Struct Biol, 78, 2022
7LUJ	Burkholderia pseudomallei Disulfide bond forming protein A (DsbA) liganded with fragment 4-methoxy-N-phenylbenzenesulfonamide Descriptor: 4-methoxy-~{N}-phenyl-benzenesulfonamide, SULFATE ION, Thiol:disulfide interchange protein Authors: Petit, G.A, Martin, J.L, McMahon, R.M. Deposit date: 2021-02-22 Release date: 2022-01-05 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2.31 Å) Cite: Identification and characterization of two drug-like fragments that bind to the same cryptic binding pocket of Burkholderia pseudomallei DsbA. Acta Crystallogr D Struct Biol, 78, 2022
7LSM	Crystal structure of E.coli DsbA in complex with bile salt taurocholate Descriptor: DI(HYDROXYETHYL)ETHER, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA Authors: Wang, G, Heras, B. Deposit date: 2021-02-18 Release date: 2021-12-29 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.786 Å) Cite: Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials. Chemmedchem, 17, 2022
8D12	Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-4-amine Descriptor: 1-methyl-1H-pyrazol-4-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-26 Release date: 2022-12-07 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
8CZM	Crystal Structure of EcDsbA in a complex with 4-bromo-1H-pyrazole Descriptor: 4-bromo-1H-pyrazole, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-25 Release date: 2022-12-07 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
8CXD	Crystal Structure of EcDsbA in a complex with phenylmethanol Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, phenylmethanol Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-20 Release date: 2022-12-07 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
8CZN	Crystal Structure of EcDsbA in a complex with 1H-pyrrole-3-carboxylic acid Descriptor: 1H-pyrrole-3-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-25 Release date: 2022-12-07 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
8CXE	Crystal Structure of EcDsbA in a complex with 1H-imidazole Descriptor: IMIDAZOLE, Thiol:disulfide interchange protein DsbA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-20 Release date: 2022-12-07 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.47 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
8D10	Crystal Structure of EcDsbA in a complex with (1-methyl-1H-pyrazol-5-yl)methanamine Descriptor: 1-(1-methyl-1H-pyrazol-5-yl)methanamine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-26 Release date: 2022-12-07 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
8D11	Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-5-amine Descriptor: 1-methyl-1H-pyrazol-5-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-05-26 Release date: 2022-12-07 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
7L7C	Crystal Structure of EcDsbA in a complex with 2-(6-(3-Methoxyphenyl)benzofuran-3-yl)acetic acid Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2020-12-28 Release date: 2021-08-11 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.8 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
7LHP	Crystal Structure of EcDsbA in a complex with methyl 2-(6-bromo-2-phenylbenzofuran-3-yl)acetate Descriptor: (6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Ilyichova, O.V, Scanlon, M.J. Deposit date: 2021-01-26 Release date: 2021-08-11 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.9 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
4ZL7	Crystal structure of Pseudomonas aeruginosa DsbA E82I: Crystal I Descriptor: HEXAETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA Authors: McMahon, R.M, Martin, J.L. Deposit date: 2015-05-01 Release date: 2015-12-09 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.922 Å) Cite: Sent packing: protein engineering generates a new crystal form of Pseudomonas aeruginosa DsbA1 with increased catalytic surface accessibility. Acta Crystallogr. D Biol. Crystallogr., 71, 2015
4ZL8	Crystal structure of Pseudomonas aeruginosa DsbA E82I: Crystal II Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Thiol:disulfide interchange protein DsbA Authors: McMahoh, R.M, Martin, J.L. Deposit date: 2015-05-01 Release date: 2015-12-09 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.395 Å) Cite: Sent packing: protein engineering generates a new crystal form of Pseudomonas aeruginosa DsbA1 with increased catalytic surface accessibility. Acta Crystallogr. D Biol. Crystallogr., 71, 2015
4ZL9	Crystal structure of Pseudomonas aeruginosa DsbA E82I: Crystal III Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, TETRAETHYLENE GLYCOL, ... Authors: McMahon, R.M, Martin, J.L. Deposit date: 2015-05-01 Release date: 2015-12-09 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Sent packing: protein engineering generates a new crystal form of Pseudomonas aeruginosa DsbA1 with increased catalytic surface accessibility. Acta Crystallogr. D Biol. Crystallogr., 71, 2015
4ZIJ	Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid Descriptor: 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA Authors: Vazirani, M, Ilyichova, O.V, Scanlon, M.J. Deposit date: 2015-04-28 Release date: 2016-05-11 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data. J.Biomol.Nmr, 66, 2016
8DG0	Crystal Structure of EcDsbA in a complex with Urea Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, UREA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-06-23 Release date: 2022-12-07 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14, 2023
8DG1	Crystal Structure of EcDsbA in a complex with DMSO Descriptor: COPPER (II) ION, DIMETHYL SULFOXIDE, Thiol:disulfide interchange protein DsbA Authors: Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. Deposit date: 2022-06-23 Release date: 2022-12-07 Last modified: 2024-11-06 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
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: 2024-11-20 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
8DN0	E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide Descriptor: 1,2-ETHANEDIOL, COPPER (II) ION, N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide, ... Authors: Wang, G, Heras, B. Deposit date: 2022-07-10 Release date: 2023-06-21 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.57 Å) Cite: E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide To Be Published
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: 2024-11-06 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structures of reduced and oxidized DsbA: investigation of domain motion and thiolate stabilization. Structure, 6, 1998

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