Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
PDB: 387 件
4DED
DownloadVisualize
BU of 4ded by Molmil
Aurora A in complex with YL1-038-21
分子名称: 1,2-ETHANEDIOL, 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide, Aurora kinase A
著者Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
登録日2012-01-20
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
4DEE
DownloadVisualize
BU of 4dee by Molmil
Aurora A in complex with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION
著者Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
登録日2012-01-20
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
4DEA
DownloadVisualize
BU of 4dea by Molmil
Aurora A in complex with YL1-038-18
分子名称: 1,2-ETHANEDIOL, 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid, Aurora kinase A
著者Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
登録日2012-01-20
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
5F62
DownloadVisualize
BU of 5f62 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
著者Ember, S.W, Zhu, J.-Y, Schonbrunn, E.
登録日2015-12-04
公開日2017-02-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5F5Z
DownloadVisualize
BU of 5f5z by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014
分子名称: 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4
著者Ember, S.W, Zhu, J.-Y, Schonbrunn, E.
登録日2015-12-04
公開日2017-04-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5F60
DownloadVisualize
BU of 5f60 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ...
著者Ember, S.W, Zhu, J.-Y, Schonbrunn, E.
登録日2015-12-04
公開日2017-02-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5F61
DownloadVisualize
BU of 5f61 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
著者Ember, S.W, Zhu, J.-Y, Schonbrunn, E.
登録日2015-12-04
公開日2017-02-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5F63
DownloadVisualize
BU of 5f63 by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179
分子名称: 1,2-ETHANEDIOL, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4
著者Ember, S.W, Zhu, J.-Y, Schonbrunn, E.
登録日2015-12-04
公開日2017-02-08
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
5TI5
DownloadVisualize
BU of 5ti5 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880
分子名称: 1,2-ETHANEDIOL, 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4
著者Zhu, J.-Y, Ember, S.W.J, Schonbrunn, E.
登録日2016-10-01
公開日2017-08-09
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI6
DownloadVisualize
BU of 5ti6 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841881
分子名称: 1,2-ETHANEDIOL, 2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4
著者Zhu, J.-Y, Ember, S.W.J, Schonbrunn, E.
登録日2016-10-01
公開日2017-08-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.704 Å)
主引用文献Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI4
DownloadVisualize
BU of 5ti4 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841871
分子名称: 1,2-ETHANEDIOL, 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4
著者Zhu, J.-Y, Ember, S.W.J, SCHONBRUNN, E.
登録日2016-09-30
公開日2017-08-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
2PQ9
DownloadVisualize
BU of 2pq9 by Molmil
E. coli EPSPS liganded with (R)-difluoromethyl tetrahedral reaction intermediate analog
分子名称: (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID
著者Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E.
登録日2007-05-01
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues.
Biochemistry, 46, 2007
5TI3
DownloadVisualize
BU of 5ti3 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17503468
分子名称: 1,2-ETHANEDIOL, 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4
著者Zhu, J.-Y, Ember, S.W.J, SCHONBRUNN, E.
登録日2016-09-30
公開日2017-08-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.703 Å)
主引用文献Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI2
DownloadVisualize
BU of 5ti2 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936
分子名称: 1,2-ETHANEDIOL, 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4
著者Zhu, J.-Y, Ember, S.W.J, SCHONBRUNN, E.
登録日2016-09-30
公開日2017-08-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI7
DownloadVisualize
BU of 5ti7 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17528462
分子名称: 1,2-ETHANEDIOL, 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide, Bromodomain-containing protein 4
著者Zhu, J.-Y, Ember, S.W.J, Schonbrunn, E.
登録日2016-10-01
公開日2017-08-09
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5VC5
DownloadVisualize
BU of 5vc5 by Molmil
Crystal structure of human WEE1 kinase domain in complex with PD-166285
分子名称: 1,2-ETHANEDIOL, 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ...
著者Zhu, J.-Y, Schonbrunn, E.
登録日2017-03-31
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5V5Y
DownloadVisualize
BU of 5v5y by Molmil
CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775
分子名称: 1,2-ETHANEDIOL, 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DIMETHYL SULFOXIDE, ...
著者ZHU, J.-Y, SCHONBRUNN, E.
登録日2017-03-15
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5VBO
DownloadVisualize
BU of 5vbo by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1
分子名称: 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ...
著者ZHU, J.-Y, SCHONBRUNN, E.
登録日2017-03-30
公開日2018-04-04
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
7S4T
DownloadVisualize
BU of 7s4t by Molmil
Crystal structure of CDK2 liganded with compound EF2252
分子名称: 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2
著者Sun, L, Schonbrunn, E.
登録日2021-09-09
公開日2022-09-21
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
4E7G
DownloadVisualize
BU of 4e7g by Molmil
E. cloacae C115D/R120A MurA in the unliganded state
分子名称: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Zhu, J.-Y, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Open-close transition of MurA
To be Published
4E7E
DownloadVisualize
BU of 4e7e by Molmil
E. cloacae C115D MurA in complex with UDP-glucose
分子名称: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
著者Zhu, J.-Y, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Open-close transition of MurA
To be Published
7RWF
DownloadVisualize
BU of 7rwf by Molmil
Crystal structure of CDK2 in complex with TW8672
分子名称: 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2
著者Sun, L, Schonbrunn, E.
登録日2021-08-19
公開日2022-08-24
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
7S84
DownloadVisualize
BU of 7s84 by Molmil
Crystal structure of CDK2 liganded with compound TW8972
分子名称: 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2
著者Sun, L, Schonbrunn, E.
登録日2021-09-17
公開日2022-09-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
4E7D
DownloadVisualize
BU of 4e7d by Molmil
E. cloacae MurA in complex with UDP
分子名称: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
著者Zhu, J.-Y, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Open-close transition of MurA
To be Published
4E7F
DownloadVisualize
BU of 4e7f by Molmil
E. cloacae C115D MurA in complex with UDP
分子名称: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
著者Zhu, J.-Y, Betzi, S, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Open-close transition of MurA
To be Published

222926

件を2024-07-24に公開中

PDB statisticsPDBj update infoContact PDBjnumon