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PDB: 194 件
6VUJ
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BU of 6vuj by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide)
分子名称: Bromodomain-containing protein 4, N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide, NITRATE ION
著者Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
登録日2020-02-15
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
6VUC
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BU of 6vuc by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)
分子名称: (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one, Bromodomain-containing protein 4
著者Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
登録日2020-02-14
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 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
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
6VUB
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BU of 6vub by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)
分子名称: (4R)-1-methyl-4-phenylpyrrolidin-2-one, Bromodomain-containing protein 4
著者Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
登録日2020-02-14
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
6VUF
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BU of 6vuf by Molmil
Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7h (4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propylbenzenesulfonamide)
分子名称: 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide, Bromodomain-containing protein 4
著者Ilyichova, O.V, Scanlon, M.J, Thompson, P.E.
登録日2020-02-15
公開日2020-02-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 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
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
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
4KGA
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BU of 4kga by Molmil
Crystal structure of kallikrein-related peptidase 4
分子名称: 1,2-ETHANEDIOL, Kallikrein-4, NICKEL (II) ION
著者Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M.
登録日2013-04-29
公開日2014-04-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
7LHP
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BU of 7lhp by Molmil
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
4K8Y
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BU of 4k8y by Molmil
Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with Sunflower Trypsin Inhibitor (SFTI-1)
分子名称: Kallikrein-4, Trypsin inhibitor 1
著者Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M.
登録日2013-04-19
公開日2014-04-23
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
4KEL
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BU of 4kel by Molmil
Atomic resolution crystal structure of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR(N)
分子名称: Kallikrein-4, Trypsin inhibitor 1
著者Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M.
登録日2013-04-25
公開日2014-04-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.148 Å)
主引用文献KLK4 Inhibition by Cyclic and Acyclic Peptides: Structural and Dynamical Insights into Standard-Mechanism Protease Inhibitors.
Biochemistry, 58, 2019
4K1E
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BU of 4k1e by Molmil
Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Kallikrein-4, LITHIUM ION, ...
著者Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M.
登録日2013-04-04
公開日2014-04-09
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
4WET
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BU of 4wet by Molmil
Crystal structure of E.Coli DsbA in complex with compound 16
分子名称: 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine, SODIUM ION, ...
著者Ilyichova, O.V, Scanlon, M.J.
登録日2014-09-11
公開日2015-01-21
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
6PC9
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BU of 6pc9 by Molmil
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
6O21
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BU of 6o21 by Molmil
Crystal Structure of Human KLK4 in Complex With Cleaved SFTI-FCQR(Asn14)[1,14] Inhibitor
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Kallikrein 4 (Prostase, enamel matrix, ...
著者Ilyichova, O.V, Buckle, A.M.
登録日2019-02-22
公開日2019-03-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.15 Å)
主引用文献KLK4 Inhibition by Cyclic and Acyclic Peptides: Structural and Dynamical Insights into Standard-Mechanism Protease Inhibitors.
Biochemistry, 58, 2019
6PLI
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BU of 6pli by Molmil
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
6POH
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BU of 6poh by Molmil
Crystal Structure of EcDsbA in complex alkyl ether 21
分子名称: (6-butoxy-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2019-07-03
公開日2019-11-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.67 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
6PIQ
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BU of 6piq by Molmil
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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