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PDB: 240 件
6PG2
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BU of 6pg2 by Molmil
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
6PBI
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BU of 6pbi by Molmil
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
6PML
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BU of 6pml by Molmil
Crystal Structure of EcDsbA in complex benzyl ether 23
分子名称: COPPER (II) ION, DI(HYDROXYETHYL)ETHER, Thiol:disulfide interchange protein DsbA, ...
著者Ilyichova, O.V, Scanlon, M.J.
登録日2019-07-02
公開日2019-11-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
6PGJ
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BU of 6pgj by Molmil
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
6PDH
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BU of 6pdh by Molmil
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
6PG1
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BU of 6pg1 by Molmil
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
6PRT
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BU of 6prt by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 10 (methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate)
分子名称: Bromodomain-containing protein 4, methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate
著者Ilyichova, O.V, Scanlon, M.J.
登録日2019-07-11
公開日2019-11-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
6PMF
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BU of 6pmf by Molmil
Crystal Structure of EcDsbA in complex with aniline 15
分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, [6-(phenylamino)-1-benzofuran-3-yl]acetic acid
著者Ilyichova, O.V, Scanlon, M.J.
登録日2019-07-01
公開日2019-11-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
6PD7
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BU of 6pd7 by Molmil
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
6POI
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BU of 6poi by Molmil
Crystal Structure of EcDsbA in complex phenyl ether 25
分子名称: (6-phenoxy-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2019-07-04
公開日2019-11-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
6POQ
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BU of 6poq by Molmil
Crystal Structure of EcDsbA in complex with anisidine 16
分子名称: COPPER (II) ION, Thiol:disulfide interchange protein DsbA, {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
著者Ilyichova, O.V, Scanlon, M.J.
登録日2019-07-04
公開日2019-11-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors.
Molecules, 24, 2019
6PS9
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BU of 6ps9 by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one)
分子名称: 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4
著者Ilyichova, O.V, Scanlon, M.J.
登録日2019-07-12
公開日2019-11-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
6PSB
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BU of 6psb by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one)
分子名称: 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4
著者Ilyichova, O.V, Scanlon, M.J.
登録日2019-07-12
公開日2019-11-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
7L7C
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BU of 7l7c by Molmil
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
7L76
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BU of 7l76 by Molmil
Crystal Structure of EcDsbA in a complex with 2-(6-Phenylbenzofuran-3-yl)acetic acid
分子名称: (6-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2020-12-26
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.83 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
2MHC
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BU of 2mhc by Molmil
NMR structure of the catalytic domain of the large serine resolvase TnpX
分子名称: TnpX
著者Headey, S.J, Sivakumaran, A, Adams, V, Rodgers, A.J.W, Rood, J.I, Scanlon, M.J, Wilce, M.C.J.
登録日2013-11-20
公開日2014-11-26
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Solution Structure and DNA Binding of the Catalytic of the Large Serine Resolvase Tnpx
To be Published
5QKC
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BU of 5qkc by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A1_1)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (2.146 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
5QKS
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BU of 5qks by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A8_1)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (2.118 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
5QL9
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BU of 5ql9 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B9_2)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (2.151 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
5QLS
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BU of 5qls by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D11_1)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (2.007 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
5QM7
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BU of 5qm7 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E2_1)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (2.037 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
5QKI
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BU of 5qki by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_2)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (2.304 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
5QKT
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BU of 5qkt by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A9_1)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (1.896 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
5QLE
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BU of 5qle by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C2_1)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (1.954 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
5QLR
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BU of 5qlr by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D10_1)
分子名称: Thiol:disulfide interchange protein
著者Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
登録日2019-01-27
公開日2020-02-05
最終更新日2020-07-22
実験手法X-RAY DIFFRACTION (1.972 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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件を2024-06-12に公開中

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