PDB: 280 件ウェブページステータス検索Chemie searchBIRD

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7L7C	Crystal Structure of EcDsbA in a complex with 2-(6-(3-Methoxyphenyl)benzofuran-3-yl)acetic acid 分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(3-methoxyphenyl)-1-benzofuran-3-yl]acetic acid 著者 Ilyichova, O.V, Scanlon, M.J. 登録日 2020-12-28 公開日 2021-08-11 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 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 分子名称: (6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA 著者 Ilyichova, O.V, Scanlon, M.J. 登録日 2021-01-26 公開日 2021-08-11 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 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 分子名称: DI(HYDROXYETHYL)ETHER, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA 著者 Wang, G, Heras, B. 登録日 2021-02-18 公開日 2021-12-29 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.786 Å) 主引用文献 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 分子名称: (2~{R})-2-(4-bromanylphenoxy)propanamide, Thiol:disulfide interchange protein 著者 Petit, G.A, Martin, J.L, McMahon, R.M. 登録日 2021-02-22 公開日 2022-01-05 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.84 Å) 主引用文献 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 分子名称: GLYCEROL, TAUROCHOLIC ACID, Thiol:disulfide interchange protein DsbA 著者 Wang, G, Heras, B. 登録日 2021-02-22 公開日 2021-12-29 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.74 Å) 主引用文献 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 分子名称: 4-methoxy-~{N}-phenyl-benzenesulfonamide, SULFATE ION, Thiol:disulfide interchange protein 著者 Petit, G.A, Martin, J.L, McMahon, R.M. 登録日 2021-02-22 公開日 2022-01-05 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.31 Å) 主引用文献 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 分子名称: TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA 著者 Wilk, P, Orlikowska, M, Banas, A.M, Bocian-Ostrzycka, K.M, Jagusztyn-Krynicka, E.K. 登録日 2021-09-16 公開日 2021-12-29 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 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 分子名称: TETRAETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA 著者 Orlikowska, M, Bocian-Ostrzycka, K.M, Banas, A.M, Jagusztyn-Krynicka, E.K. 登録日 2021-09-16 公開日 2021-12-29 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.329 Å) 主引用文献 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 分子名称: Thioredoxin domain-containing protein 著者 Petit, G.A, Martin, J.L, Gulbis, J.M. 登録日 2021-07-15 公開日 2022-03-02 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.63 Å) 主引用文献 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) 分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine 著者 Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P. 登録日 2021-09-02 公開日 2023-02-08 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.949 Å) 主引用文献 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) 分子名称: 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA 著者 Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. 登録日 2021-09-02 公開日 2023-02-08 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 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) 分子名称: 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ... 著者 Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. 登録日 2021-09-02 公開日 2023-02-08 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.76 Å) 主引用文献 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) 分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate 著者 Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. 登録日 2021-09-02 公開日 2023-02-08 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.623 Å) 主引用文献 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 分子名称: 4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA 著者 Wang, G, Heras, B. 登録日 2022-02-02 公開日 2023-04-12 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.99 Å) 主引用文献 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 分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, phenylmethanol 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-05-20 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 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 分子名称: IMIDAZOLE, Thiol:disulfide interchange protein DsbA 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-05-20 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 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 分子名称: 4-bromo-1H-pyrazole, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-05-25 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 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 分子名称: 1H-pyrrole-3-carboxylic acid, COPPER (II) ION, Thiol:disulfide interchange protein DsbA 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-05-25 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 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 分子名称: 1-(1-methyl-1H-pyrazol-5-yl)methanamine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-05-26 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 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 分子名称: 1-methyl-1H-pyrazol-5-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-05-26 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 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 分子名称: 1-methyl-1H-pyrazol-4-amine, COPPER (II) ION, Thiol:disulfide interchange protein DsbA 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-05-26 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 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 分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, UREA 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-06-23 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 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 分子名称: COPPER (II) ION, DIMETHYL SULFOXIDE, Thiol:disulfide interchange protein DsbA 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-06-23 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 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 分子名称: COPPER (II) ION, DIMETHYL SULFOXIDE, GLYCEROL, ... 著者 Whitehouse, R.L, Ilyichova, O.V, Taylor, A.J. 登録日 2022-06-23 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 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 分子名称: 1,2-ETHANEDIOL, COPPER (II) ION, N-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide, ... 著者 Wang, G, Heras, B. 登録日 2022-07-10 公開日 2023-06-21 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.57 Å) 主引用文献 E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide To Be Published

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