8D12
 
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8CZM
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8DG0
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8CXD
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8CZN
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8DG1
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8D11
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8CXE
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8D10
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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
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6PDH
 | | Crystal Structure of EcDsbA in a complex with purified pyrazole 9 | | 分子名称: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-06-19 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | 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 | | 分子名称: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, Thiol:disulfide interchange protein DsbA | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-06-18 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | 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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6WHD
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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
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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
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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
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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
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6PLI
 | | Crystal Structure of EcDsbA in a complex with purified oxadiazole 11 | | 分子名称: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-07-01 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | 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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6PC9
 | | Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 | | 分子名称: | 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-06-17 | | 公開日 | 2020-05-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | 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) | | 分子名称: | 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 | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-06-26 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | 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) | | 分子名称: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-06-23 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | 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 | | 分子名称: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-06-13 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 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) | | 分子名称: | (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, ... | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-06-24 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 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) | | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ... | | 著者 | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | 登録日 | 2019-06-23 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | 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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5QKQ
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