5VC6
 
 | | crystal structure of human WEE1 kinase domain in complex with PHA-848125 | | Descriptor: | 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 | | 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 (2 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5VD7
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VDA
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-{6-[(1S)-1-hydroxyethyl]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, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VD5
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5VD9
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-{6-[(1R)-1-hydroxyethyl]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, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VD4
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue | | Descriptor: | 1,2-ETHANEDIOL, 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VD8
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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3C0F
 | | Crystal Structure of a novel non-Pfam protein AF1514 from Archeoglobus fulgidus DSM 4304 solved by S-SAD using a Cr X-ray source | | Descriptor: | Uncharacterized protein AF_1514 | | Authors: | Li, Y, Bahti, P, Shaw, N, Song, G, Yin, J, Zhu, J.-Y, Zhang, H, Xu, H, Wang, B.-C, Liu, Z.-J. | | Deposit date: | 2008-01-20 | | Release date: | 2008-02-05 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of a novel non-Pfam protein AF1514 from Archeoglobus fulgidus DSM 4304 solved by S-SAD using a Cr X-ray source.
Proteins, 71, 2008
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4DED
 | | Aurora A in complex with YL1-038-21 | | Descriptor: | 1,2-ETHANEDIOL, 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide, Aurora kinase A | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2012-01-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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4DEE
 | | Aurora A in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2012-01-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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4DEA
 | | Aurora A in complex with YL1-038-18 | | Descriptor: | 1,2-ETHANEDIOL, 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid, Aurora kinase A | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2012-01-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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4DEB
 | | Aurora A in complex with RK2-17-01 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide, Aurora kinase A | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2012-01-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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6B5H
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6B5G
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6B5I
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5F63
 | | Crystal structure of the first bromodomain of human BRD4 in complex with 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: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F61
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F62
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F5Z
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-04-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F60
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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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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4ERW
 | | CDK2 in complex with staurosporine | | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, STAUROSPORINE | | Authors: | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2012-04-20 | | Release date: | 2012-08-22 | | Last modified: | 2023-12-06 | | 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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4O70
 | | Crystal structure of the first bromodomain of human BRD4 in complex with DINACICLIB | | Descriptor: | 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, Bromodomain-containing protein 4 | | Authors: | Ember, S.W, Zhu, J.-Y, Watts, C, Schonbrunn, E. | | Deposit date: | 2013-12-24 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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4O7F
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SB-251527 | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine, Bromodomain-containing protein 4, ... | | Authors: | Ember, S.W, Zhu, J.-Y, Watts, C, Schonbrunn, E. | | Deposit date: | 2013-12-24 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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