3SWE
 
 | | Haemophilus influenzae MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys117 | | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, GLYCEROL, SULFATE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2011-07-13 | | Release date: | 2012-03-14 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 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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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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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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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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3TIY
 | | CDK2 in complex with NSC 35676 | | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, Cyclin-dependent kinase 2 | | Authors: | Alam, R, Schonbrunn, E. | | Deposit date: | 2011-08-22 | | Release date: | 2012-08-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
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3TI1
 | | CDK2 in complex with SUNITINIB | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | | Authors: | Alam, R, Schonbrunn, E. | | Deposit date: | 2011-08-19 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
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3TWJ
 | | Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3-hydroxyphenyl)methyl]-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: | 2011-09-21 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | RKI-1447 Is a Potent Inhibitor of the Rho-Associated ROCK Kinases with Anti-Invasive and Antitumor Activities in Breast Cancer.
Cancer Res., 72, 2012
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7K0D
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7K0U
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7K03
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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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7K3O
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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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7K6G
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-1 | | Descriptor: | 1,2-ETHANEDIOL, 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-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: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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7L6X
 | | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to GNE-371 | | Descriptor: | 1,2-ETHANEDIOL, 6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit 1 | | Authors: | Karim, M.R, Schonbrunn, E. | | Deposit date: | 2020-12-24 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 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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7L6D
 | | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to bromosporine | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, Bromosporine, ... | | Authors: | Karim, M.R, Bikowitz, M.J, Chan, A, Schonbrunn, E. | | Deposit date: | 2020-12-23 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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7L73
 | | Crystal structure of the first bromodomain (BD1) of human BRDT bound to ERK5-IN-1 | | Descriptor: | 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain testis-specific protein | | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | | Deposit date: | 2020-12-25 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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7KO0
 | | Crystal structure of the second bromodomain (BD2) of human BRD4 bound to SG3-179 | | Descriptor: | 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 | | Authors: | Karim, M.R, Zhu, J.Y, Schonbrunn, E. | | Deposit date: | 2020-11-06 | | Release date: | 2021-10-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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7L72
 | | Crystal structure of the second bromodomain (BD2) of human BRD3 bound to Ro3280 | | Descriptor: | 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, Bromodomain-containing protein 3 | | Authors: | Karim, M.R, Bikowitz, M, Schonbrunn, E. | | Deposit date: | 2020-12-25 | | Release date: | 2021-11-17 | | 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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