3UOJ
| Aurora A in complex with RPM1715 | Descriptor: | 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9003 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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5VC5
| Crystal structure of human WEE1 kinase domain in complex with PD-166285 | Descriptor: | 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, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-31 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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3TV7
| Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342 | Descriptor: | 1,2-ETHANEDIOL, 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-09-19 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2). Medchemcomm, 3, 2012
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3TIZ
| CDK2 in complex with NSC 111848 | Descriptor: | 1,2-ETHANEDIOL, 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol, Cyclin-dependent kinase 2 | Authors: | Alam, R, Schonbrunn, E. | Deposit date: | 2011-08-22 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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5VBO
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1 | Descriptor: | 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, ... | Authors: | ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
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5VC4
| Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer | Descriptor: | 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, PHOSPHATE ION, Wee1-like protein kinase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-30 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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3V8S
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3SPB
| Unliganded E. Cloacae MurA | Descriptor: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-07-01 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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3SWA
| E. Cloacae MurA R120A complex with UNAG and covalent adduct of PEP with CYS115 | Descriptor: | 1,2-ETHANEDIOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | Authors: | Han, H, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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3PXZ
| CDK2 ternary complex with JWS648 and ANS | Descriptor: | 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2 | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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3PXF
| CDK2 in complex with two molecules of 8-anilino-1-naphthalene sulfonate | Descriptor: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2 | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-09 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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3PXY
| CDK2 in complex with inhibitor JWS648 | Descriptor: | 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol, Cell division protein kinase 2, PHOSPHATE ION | Authors: | Han, H, Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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3PXQ
| CDK2 in complex with 3 molecules of 8-anilino-1-naphthalene sulfonate | Descriptor: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2 | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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3PY1
| CDK2 ternary complex with SU9516 and ANS | Descriptor: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, ... | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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3PXR
| Apo CDK2 crystallized from Jeffamine | Descriptor: | 1,2-ETHANEDIOL, Cell division protein kinase 2 | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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3PY0
| CDK2 in complex with inhibitor SU9516 | Descriptor: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, 1,2-ETHANEDIOL, Cell division protein kinase 2, ... | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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7K1P
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7K27
| Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ATR inhibitor AZ20 | Descriptor: | 1,2-ETHANEDIOL, 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole, DIMETHYL SULFOXIDE, ... | Authors: | Karim, M.R, Schonbrunn, E. | Deposit date: | 2020-09-08 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
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7K0D
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7K0U
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7K3O
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7K03
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7K6F
| Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 in complex with MES (2-(N-morpholino)ethanesulfonic acid) | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | Authors: | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | Deposit date: | 2020-09-20 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
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7K6H
| Crystal structure of the first bromodomain (BD1) of human BRD4 bound to XMD8-92 | Descriptor: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | Authors: | Karim, M.R, Zhu, J.Y, Schonbrunn, E. | Deposit date: | 2020-09-20 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
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7K42
| Crystal structure of the second bromodomain (BD2) of human TAF1 bound to dioxane | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, SULFATE ION, ... | Authors: | Karim, M.R, Schonbrunn, E. | Deposit date: | 2020-09-14 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain. J.Med.Chem., 65, 2022
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