1EJD
 
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1EJC
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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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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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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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8EAD
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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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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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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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5VD2
 | | crystal structure of human WEE1 kinase domain in complex with PF-03814735 | | 分子名称: | CHLORIDE ION, N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide, PHOSPHATE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.05 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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5VD0
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775 | | 分子名称: | 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, DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2017-08-23 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.13 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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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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3KIN
 | | KINESIN (DIMERIC) FROM RATTUS NORVEGICUS | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, KINESIN HEAVY CHAIN | | 著者 | Kozielski, F, Sack, S, Marx, A, Thormahlen, M, Schonbrunn, E, Biou, V, Thompson, A, Mandelkow, E.-M, Mandelkow, E. | | 登録日 | 1997-08-25 | | 公開日 | 1998-10-14 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | The crystal structure of dimeric kinesin and implications for microtubule-dependent motility.
Cell(Cambridge,Mass.), 91, 1997
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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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7S4T
 | | 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
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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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6ALJ
 | | ALDH1A2 liganded with NAD and compound WIN18,446 | | 分子名称: | Aldehyde dehydrogenase 1A2, N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide), NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Chen, Y, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-08-08 | | 公開日 | 2018-01-10 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors.
ACS Chem. Biol., 13, 2018
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6B5H
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6B5G
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6B5I
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1RYW
 | | C115S MurA liganded with reaction products | | 分子名称: | GLYCEROL, PHOSPHATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | | 著者 | Eschenburg, S, Schonbrunn, E. | | 登録日 | 2003-12-22 | | 公開日 | 2004-11-09 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Evidence That the Fosfomycin Target Cys115 in UDP-N-acetylglucosamine Enolpyruvyl Transferase (MurA) Is Essential for Product Release.
J.Biol.Chem., 280, 2005
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7RWF
 | | 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
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7S84
 | | 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
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