1MI4
| Glyphosate insensitive G96A mutant EPSP synthase liganded with shikimate-3-phosphate | Descriptor: | 5-enolpyruvylshikimate-3-phosphate synthase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE | Authors: | Eschenburg, S, Healy, M.L, Priestman, M.A, Lushington, G.H, Schonbrunn, E. | Deposit date: | 2002-08-21 | Release date: | 2002-12-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 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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4EZ3
| CDK2 in complex with NSC 134199 | Descriptor: | 1,2-ETHANEDIOL, 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Alam, R, Martin, M, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-05-02 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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4EZ7
| CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid | Descriptor: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cyclin-dependent kinase 2, ... | Authors: | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-05-02 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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7BJY
| Crystal structure of the first bromodomain (BD1) of human BRDT bound to Ro3280 | Descriptor: | 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 | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-01-14 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
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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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8CZA
| Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-IV-075 | Descriptor: | 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 | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2022-05-24 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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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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3UNJ
| CDK2 in complex with inhibitor YL1-038-31 | Descriptor: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION | Authors: | Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E. | Deposit date: | 2011-11-15 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9001 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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8EAD
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6PPA
| Crystal structure of the unliganded bromodomain of human BRD7 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 7, PHOSPHATE ION | Authors: | Chan, A, Karim, M.R, Zhu, J, Schonbrunn, E. | Deposit date: | 2019-07-05 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
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7S4T
| Crystal structure of CDK2 liganded with compound EF2252 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-09 | Release date: | 2022-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | 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 | Descriptor: | 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, ... | Authors: | Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-12-04 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588 To Be Published
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1RYW
| C115S MurA liganded with reaction products | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | Authors: | Eschenburg, S, Schonbrunn, E. | Deposit date: | 2003-12-22 | Release date: | 2004-11-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 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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7S84
| Crystal structure of CDK2 liganded with compound TW8972 | Descriptor: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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1EJD
| Crystal structure of unliganded mura (type1) | Descriptor: | CYCLOHEXYLAMMONIUM ION, PHOSPHATE ION, UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYLTRANSFERASE | Authors: | Eschenburg, S, Schonbrunn, E. | Deposit date: | 2000-03-02 | Release date: | 2000-10-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Comparative X-ray analysis of the un-liganded fosfomycin-target murA. Proteins, 40, 2000
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1EJC
| Crystal structure of unliganded mura (type2) | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYLTRANSFERASE | Authors: | Eschenburg, S, Schonbrunn, E. | Deposit date: | 2000-03-02 | Release date: | 2000-10-25 | Last modified: | 2011-07-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Comparative X-ray analysis of the un-liganded fosfomycin-target murA. Proteins, 40, 2000
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3KIN
| KINESIN (DIMERIC) FROM RATTUS NORVEGICUS | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN HEAVY CHAIN | Authors: | Kozielski, F, Sack, S, Marx, A, Thormahlen, M, Schonbrunn, E, Biou, V, Thompson, A, Mandelkow, E.-M, Mandelkow, E. | Deposit date: | 1997-08-25 | Release date: | 1998-10-14 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The crystal structure of dimeric kinesin and implications for microtubule-dependent motility. Cell(Cambridge,Mass.), 91, 1997
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5KDH
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR | Descriptor: | (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, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2016-06-08 | Release date: | 2017-08-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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 | Descriptor: | 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 | Authors: | Zhu, J.-Y, Ember, S.W, Schonbrunn, E. | Deposit date: | 2016-06-17 | Release date: | 2017-08-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET. ChemMedChem, 11, 2016
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7S85
| Crystal structure of CDK2 liganded with compound WN316 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | 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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7RXO
| Crystal structure of CDK2 liganded with compound WN333 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-23 | Release date: | 2022-08-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | 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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7S7A
| Crystal structure of CDK2 liganded with compound EF3019 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-15 | Release date: | 2022-09-28 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 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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7S9X
| Crystal structure of CDK2 liganded with compound WN378 | Descriptor: | 2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-21 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2) To Be Published
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7SA0
| Crystal structure of CDK2 liganded with compound EF4195 | Descriptor: | 1,2-ETHANEDIOL, 2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-21 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2) To Be Published
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