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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
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
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
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
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: 2023-10-18 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
7PQ7	Crystal structure of Campylobacter jejuni DsbA1 Descriptor: TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA Authors: Wilk, P, Orlikowska, M, Banas, A.M, Bocian-Ostrzycka, K.M, Jagusztyn-Krynicka, E.K. Deposit date: 2021-09-16 Release date: 2021-12-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Interplay between DsbA1, DsbA2 and C8J_1298 Periplasmic Oxidoreductases of Campylobacter jejuni and Their Impact on Bacterial Physiology and Pathogenesis. Int J Mol Sci, 22, 2021
7PQ8	Crystal structure of Campylobacter jejuni DsbA1 Descriptor: TETRAETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA Authors: Orlikowska, M, Bocian-Ostrzycka, K.M, Banas, A.M, Jagusztyn-Krynicka, E.K. Deposit date: 2021-09-16 Release date: 2021-12-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.329 Å) Cite: Interplay between DsbA1, DsbA2 and C8J_1298 Periplasmic Oxidoreductases of Campylobacter jejuni and Their Impact on Bacterial Physiology and Pathogenesis. Int J Mol Sci, 22, 2021
7RGV	Structure of Caulobacter crescentus Suppressor of copper sensitivity protein C Descriptor: Thioredoxin domain-containing protein Authors: Petit, G.A, Martin, J.L, Gulbis, J.M. Deposit date: 2021-07-15 Release date: 2022-03-02 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.63 Å) Cite: The suppressor of copper sensitivity protein C from Caulobacter crescentus is a trimeric disulfide isomerase that binds copper(I) with subpicomolar affinity. Acta Crystallogr D Struct Biol, 78, 2022
7S1C	Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1) Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine Authors: Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P. Deposit date: 2021-09-02 Release date: 2023-02-08 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.949 Å) Cite: Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
7S1D	Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) Descriptor: 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA Authors: Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. Deposit date: 2021-09-02 Release date: 2023-02-08 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.59 Å) Cite: Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
7S1F	Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) Descriptor: 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ... Authors: Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. Deposit date: 2021-09-02 Release date: 2023-02-08 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
7S1L	Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) Descriptor: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate Authors: Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. Deposit date: 2021-09-02 Release date: 2023-02-08 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.623 Å) Cite: Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates Chemrxiv, 2022
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
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
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
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: 2023-10-25 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
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: 2023-10-25 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
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: 2023-10-25 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
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: 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
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: 2023-10-25 Method: X-RAY DIFFRACTION (1.57 Å) Cite: E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide To Be Published

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