7LH8
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR JJ-II-131 | 分子名称: | (5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | 著者 | Schonbrunn, E, Chan, A. | 登録日 | 2021-01-21 | 公開日 | 2022-07-06 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Dihydropyridine Lactam Analogs Targeting BET Bromodomains. Chemmedchem, 17, 2022
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4QZS
| Crystal structure of the first bromodomain of human 3-fluoro tyrosine-labeled brd4 in complex with jq1 | 分子名称: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | 著者 | Ember, S.W, Schonbrunn, E. | 登録日 | 2014-07-28 | 公開日 | 2014-10-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Fluorinated aromatic amino acids are sensitive (19)f NMR probes for bromodomain-ligand interactions. Acs Chem.Biol., 9, 2014
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6PPA
| Crystal structure of the unliganded bromodomain of human BRD7 | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 7, PHOSPHATE ION | 著者 | Chan, A, Karim, M.R, Zhu, J, Schonbrunn, E. | 登録日 | 2019-07-05 | 公開日 | 2020-03-11 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
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7T36
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7T2I
| Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588 | 分子名称: | 1,2-ETHANEDIOL, 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine, DIMETHYL SULFOXIDE, ... | 著者 | Karim, M.R, Schonbrunn, E. | 登録日 | 2021-12-04 | 公開日 | 2022-01-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588 To Be Published
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5KDH
| 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
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5KJ0
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2 | 分子名称: | 1,2-ETHANEDIOL, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | 著者 | Zhu, J.-Y, Ember, S.W, Schonbrunn, E. | 登録日 | 2016-06-17 | 公開日 | 2017-08-09 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET. ChemMedChem, 11, 2016
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7BJY
| Crystal structure of the first bromodomain (BD1) of human BRDT bound to Ro3280 | 分子名称: | 1,2-ETHANEDIOL, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Isoform 2 of Bromodomain testis-specific protein | 著者 | Chan, A, Karim, M.R, Schonbrunn, E. | 登録日 | 2021-01-14 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
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5VC4
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5VC3
| CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB | 分子名称: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, CHLORIDE ION, ... | 著者 | Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2017-03-30 | 公開日 | 2017-08-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VC6
| crystal structure of human WEE1 kinase domain in complex with PHA-848125 | 分子名称: | 1,2-ETHANEDIOL, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, Wee1-like protein kinase | 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 (2 Å) | 主引用文献 | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5V67
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | 著者 | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | 登録日 | 2017-03-16 | 公開日 | 2018-03-28 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
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5VBR
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH Volasertib | 分子名称: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, CHLORIDE ION, ... | 著者 | EMBER, S.W, 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 (1.9 Å) | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
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8CZA
| Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-IV-075 | 分子名称: | 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain testis-specific protein, SODIUM ION | 著者 | Chan, A, Schonbrunn, E. | 登録日 | 2022-05-24 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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8EAD
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1EJD
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1EJC
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6MH7
| 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
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6MH1
| 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
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4KD1
| CDK2 in complex with Dinaciclib | 分子名称: | 1,2-ETHANEDIOL, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2 | 著者 | Martin, M.P, Schonbrunn, E. | 登録日 | 2013-04-24 | 公開日 | 2013-09-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
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1X8T
| EPSPS liganded with the (R)-phosphonate analog of the tetrahedral reaction intermediate | 分子名称: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | 著者 | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | 登録日 | 2004-08-18 | 公開日 | 2005-04-19 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail. Biochemistry, 44, 2005
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4KCX
| BRDT in complex with Dinaciclib | 分子名称: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Bromodomain testis-specific protein, CHLORIDE ION | 著者 | Martin, M.P, Schonbrunn, E. | 登録日 | 2013-04-24 | 公開日 | 2013-09-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
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1X8R
| EPSPS liganded with the (S)-phosphonate analog of the tetrahedral reaction intermediate | 分子名称: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | 著者 | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | 登録日 | 2004-08-18 | 公開日 | 2005-04-19 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail. Biochemistry, 44, 2005
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3CRZ
| Ferredoxin-NADP Reductase | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP+ reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Han, H, Schonbrunn, E. | 登録日 | 2008-04-08 | 公開日 | 2008-10-21 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | X-ray crystallographic and solution state nuclear magnetic resonance spectroscopic investigations of NADP+ binding to ferredoxin NADP reductase from Pseudomonas aeruginosa Biochemistry, 47, 2008
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1MI4
| Glyphosate insensitive G96A mutant EPSP synthase liganded with shikimate-3-phosphate | 分子名称: | 5-enolpyruvylshikimate-3-phosphate synthase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE | 著者 | Eschenburg, S, Healy, M.L, Priestman, M.A, Lushington, G.H, Schonbrunn, E. | 登録日 | 2002-08-21 | 公開日 | 2002-12-18 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | How the mutation glycine96 to alanine confers glyphosate insensitivity to 5-enolpyruvyl
shikimate-3-phosphate synthase from Escherichia coli. PLANTA, 216, 2002
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