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6WGX
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BU of 6wgx by Molmil
Cocrystal of BRD4(D1) with a selective inhibitor
分子名称: 1,2-ETHANEDIOL, 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4
著者Johnson, J.A, Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2020-04-06
公開日2020-10-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.53 Å)
主引用文献Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*.
Angew.Chem.Int.Ed.Engl., 60, 2021
7UU0
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BU of 7uu0 by Molmil
Crystal structure of the BRD2-BD2 in complex with a ligand
分子名称: 1,2-ETHANEDIOL, Isoform 3 of Bromodomain-containing protein 2, methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
著者Kalra, P, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2022-04-28
公開日2023-05-03
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal structure of the BRD2-BD2 in complex with a ligand
To Be Published
6UVJ
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BU of 6uvj by Molmil
Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
著者Johnson, J.A, Pomerantz, W.C.K.
登録日2019-11-02
公開日2020-01-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Acs Med.Chem.Lett., 10, 2019
6UWX
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BU of 6uwx by Molmil
Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
著者Johnson, J.A, Pomerantz, W.C.K.
登録日2019-11-05
公開日2020-01-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.307 Å)
主引用文献Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Acs Med.Chem.Lett., 10, 2019
6UVM
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BU of 6uvm by Molmil
Cocrystal of BRD4(D1) with a methyl carbamate thiazepane inhibitor
分子名称: 1,2-ETHANEDIOL, 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one, Bromodomain-containing protein 4
著者Johnson, J.A, Pomerantz, W.C.K.
登録日2019-11-03
公開日2020-01-01
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Acs Med.Chem.Lett., 10, 2019
7JT4
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BU of 7jt4 by Molmil
Crystal Structure of BPTF bromodomain labelled with 5-fluoro-tryptophan
分子名称: Nucleosome-remodeling factor subunit BPTF
著者Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2020-08-17
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Selectivity, ligand deconstruction, and cellular activity analysis of a BPTF bromodomain inhibitor
Org.Biomol.Chem., 17, 2019
7RWN
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BU of 7rwn by Molmil
Crystal Structure of BPTF bromodomain in complex with 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
分子名称: 1,2-ETHANEDIOL, 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF
著者Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-08-20
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
7RWP
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BU of 7rwp by Molmil
Crystal Structure of BPTF bromodomain in complex with 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
分子名称: 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF
著者Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-08-20
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
7RWQ
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BU of 7rwq by Molmil
Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
分子名称: 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF
著者Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-08-20
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
7RWO
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BU of 7rwo by Molmil
Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
分子名称: 1,2-ETHANEDIOL, 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF
著者Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-08-20
公開日2022-08-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
7R9C
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BU of 7r9c by Molmil
Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ...
著者Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-06-29
公開日2022-01-19
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
7RXS
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BU of 7rxs by Molmil
Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
分子名称: 1,2-ETHANEDIOL, 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4
著者Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-08-23
公開日2022-01-19
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
7RXT
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BU of 7rxt by Molmil
Crystal of BRD4(D1) with 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
分子名称: 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4
著者Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-08-23
公開日2022-01-19
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
7RXR
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BU of 7rxr by Molmil
Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
分子名称: 1,2-ETHANEDIOL, 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4
著者Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-08-23
公開日2022-01-19
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.41 Å)
主引用文献A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
7M8R
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BU of 7m8r by Molmil
Complex structure of Methane monooxygenase hydroxylase and regulatory subunit with fluorosubstituted tryptophans
分子名称: 1,1,1-tris(fluoranyl)propan-2-one, 1,2-ETHANEDIOL, BENZOIC ACID, ...
著者Johns, J.C, Banerjee, R, Shi, K, Semonis, M.M, Aihara, H, Pomerantz, W.C.K, Lipscomb, J.D.
登録日2021-03-30
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Soluble Methane Monooxygenase Component Interactions Monitored by 19 F NMR.
Biochemistry, 60, 2021
7M8Q
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BU of 7m8q by Molmil
Complex structure of Methane monooxygenase hydroxylase and regulatory subunit with fluorosubstituted tryptophans
分子名称: 1,2-ETHANEDIOL, BENZOIC ACID, FE (III) ION, ...
著者Johns, J.C, Banerjee, R, Shi, K, Semonis, M.M, Aihara, H, Pomerantz, W.C.K, Lipscomb, J.D.
登録日2021-03-30
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Soluble Methane Monooxygenase Component Interactions Monitored by 19 F NMR.
Biochemistry, 60, 2021
7MLR
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BU of 7mlr by Molmil
X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1- yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (DW34)
分子名称: 1,2-ETHANEDIOL, 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine, Bromodomain-containing protein 4, ...
著者Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-04-28
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
7MLQ
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BU of 7mlq by Molmil
X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (compound 26)
分子名称: 1,2-ETHANEDIOL, 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine, Bromodomain-containing protein 4, ...
著者Cui, H, Johnson, J.A, Vail, N.R, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-04-28
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
7MLS
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BU of 7mls by Molmil
X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23)
分子名称: 1,2-ETHANEDIOL, 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine, Bromodomain-containing protein 4, ...
著者Cui, H, Johnson, J.A, Zahid, H, Buchholz, C.R, Shi, K, Aihara, H, Pomerantz, W.C.K.
登録日2021-04-28
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
5KDH
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BU of 5kdh by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR
分子名称: (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
著者Zhu, J.-Y, Schonbrunn, E.
登録日2016-06-08
公開日2017-08-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen.
J. Med. Chem., 60, 2017
6MH7
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BU of 6mh7 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
著者Zhu, J.-Y, Schonbrunn, E.
登録日2018-09-17
公開日2019-08-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
6MH1
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BU of 6mh1 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
著者Zhu, J.-Y, Schonbrunn, E.
登録日2018-09-17
公開日2019-08-07
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
7M16
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BU of 7m16 by Molmil
Triazole-based BET family bromodomain inhibitor bound to BRD4(D1)
分子名称: 4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide, Bromodomain-containing protein 4
著者Johnson, J.A, Pomerantz, W.
登録日2021-03-12
公開日2021-09-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Systematically Mitigating the p38alpha Activity of Triazole-based BET Inhibitors
ACS Med. Chem. Lett., 10, 2019
7K6R
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BU of 7k6r by Molmil
Crystal structure of the bromodomain (BD) of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to GSK4027
分子名称: 1,2-ETHANEDIOL, 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF
著者Chan, A, Schonbrunn, E.
登録日2020-09-21
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献New inhibitors for the BPTF bromodomain enabled by structural biology and biophysical assay development.
Org.Biomol.Chem., 18, 2020
7K6S
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BU of 7k6s by Molmil
Crystal structure of the bromodomain (BD) of human Bromodomain and PHD finger-containing Transcription Factor (BPTF) bound to Compound 4 (SKT1174)
分子名称: (7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Chan, A, Schonbrunn, E.
登録日2020-09-21
公開日2020-12-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.23 Å)
主引用文献New inhibitors for the BPTF bromodomain enabled by structural biology and biophysical assay development.
Org.Biomol.Chem., 18, 2020

 

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