Author results

3UNZ
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AURORA A IN COMPLEX WITH RPM1679
Descriptor:Aurora kinase A, 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UO4
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AURORA A IN COMPLEX WITH RPM1680
Descriptor:Aurora kinase A, 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UO5
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AURORA A IN COMPLEX WITH YL1-038-31
Descriptor:Serine/Threonine-Protein Kinase 6, 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.7012 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UO6
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AURORA A IN COMPLEX WITH YL5-083
Descriptor:Aurora kinase A, 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.8002 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOD
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AURORA A IN COMPLEX WITH RPM1693
Descriptor:Aurora kinase A, 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, 1,2-ETHANEDIOL, ...
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.5002 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOH
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AURORA A IN COMPLEX WITH RPM1722
Descriptor:Aurora kinase A, 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.8002 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOJ
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AURORA A IN COMPLEX WITH RPM1715
Descriptor:Aurora kinase A, 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
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
3UOK
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AURORA A IN COMPLEX WITH YL5-81-1
Descriptor:Aurora kinase A, 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.9506 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOL
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AURORA A IN COMPLEX WITH SO2-162
Descriptor:Aurora kinase A, N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UP2
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AURORA A IN COMPLEX WITH RPM1686
Descriptor:Aurora kinase A, 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-17
Release date:2012-01-25
Last modified:2012-05-02
Method:X-RAY DIFFRACTION (2.3001 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
4KCX
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BRDT IN COMPLEX WITH DINACICLIB
Descriptor:Bromodomain testis-specific protein, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, CHLORIDE ION
Authors:Martin, M.P., Schonbrunn, E.
Deposit date:2013-04-24
Release date:2013-09-18
Last modified:2013-12-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains.
Acs Chem.Biol., 8, 2013
4KD1
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CDK2 IN COMPLEX WITH DINACICLIB
Descriptor:Cyclin-dependent kinase 2, 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
Authors:Martin, M.P., Schonbrunn, E.
Deposit date:2013-04-24
Release date:2013-09-18
Last modified:2013-12-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains.
Acs Chem.Biol., 8, 2013
5LRQ
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BRD4 IN COMPLEX WITH ERK5 INHIBITOR XMD8-92
Descriptor:Bromodomain-containing protein 4, 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
Authors:Martin, M.P., Noble, M.E.M.
Deposit date:2016-08-19
Release date:2017-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:BRD4 in complex with ERK5 inhibitor XMD8-92
To Be Published
3TV7
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HUMAN RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH RKI1342
Descriptor:Rho-associated protein kinase 1, 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-09-19
Release date:2012-02-15
Last modified:2013-01-16
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2).
Medchemcomm, 3, 2012
3TWJ
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RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH RKI1447
Descriptor:Rho-associated protein kinase 1, 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-09-21
Release date:2012-08-22
Last modified:2012-10-17
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
3UNJ
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CDK2 IN COMPLEX WITH INHIBITOR YL1-038-31
Descriptor:Cyclin-dependent kinase 2, 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, 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:2012-05-02
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
3UNK
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CDK2 IN COMPLEX WITH INHIBITOR YL5-083
Descriptor:Cyclin-dependent kinase 2, 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, 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:2012-05-02
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UP7
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AURORA A IN COMPLEX WITH YL1-038-09
Descriptor:Aurora kinase A, 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2011-11-17
Release date:2012-01-25
Last modified:2012-09-26
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
3V8S
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HUMAN RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH INDAZOLE DERIVATIVE (COMPOUND 18)
Descriptor:Rho-associated protein kinase 1, 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea
Authors:Martin, M.P., Zhu, J.-Yi., Schonbrunn, E.
Deposit date:2011-12-23
Release date:2012-02-08
Last modified:2012-03-21
Method:X-RAY DIFFRACTION (2.286 Å)
Cite:Fragment-based and structure-guided discovery and optimization of rho kinase inhibitors.
J.Med.Chem., 55, 2012
4DEA
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AURORA A IN COMPLEX WITH YL1-038-18
Descriptor:Aurora kinase A, 1,2-ETHANEDIOL, 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2012-01-20
Release date:2012-08-22
Last modified:2012-09-26
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
4DEB
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AURORA A IN COMPLEX WITH RK2-17-01
Descriptor:Aurora kinase A, 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2012-01-20
Release date:2012-08-22
Last modified:2012-09-26
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
4DED
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AURORA A IN COMPLEX WITH YL1-038-21
Descriptor:Aurora kinase A, 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide, 1,2-ETHANEDIOL
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2012-01-20
Release date:2012-08-22
Last modified:2012-09-26
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
4DEE
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AURORA A IN COMPLEX WITH ADP
Descriptor:Aurora kinase A, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE
Authors:Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2012-01-20
Release date:2012-08-22
Last modified:2012-09-26
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
4ERW
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CDK2 IN COMPLEX WITH STAUROSPORINE
Descriptor:Cyclin-dependent kinase 2, STAUROSPORINE, 1,2-ETHANEDIOL
Authors:Alam, R., Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2012-04-20
Release date:2012-08-22
Last modified:2012-10-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
4EZ7
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CDK2 IN COMPLEX WITH STAUROSPORINE AND 2 MOLECULES OF 8-ANILINO-1-NAPHTHALENE SULFONIC ACID
Descriptor:Cyclin-dependent kinase 2, STAUROSPORINE, 8-ANILINO-1-NAPHTHALENE SULFONATE, ...
Authors:Alam, R., Martin, M.P., Zhu, J.-Y., Schonbrunn, E.
Deposit date:2012-05-02
Release date:2012-08-22
Last modified:2012-10-03
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012