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PDB: 418 件
3TIZ
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BU of 3tiz by Molmil
CDK2 in complex with NSC 111848
分子名称: 1,2-ETHANEDIOL, 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol, Cyclin-dependent kinase 2
著者Alam, R, Schonbrunn, E.
登録日2011-08-22
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
3V8S
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BU of 3v8s by Molmil
Human RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH INDAZOLE DERIVATIVE (COMPOUND 18)
分子名称: 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea, Rho-associated protein kinase 1
著者Martin, M.P, Zhu, J.-Yi, Schonbrunn, E.
登録日2011-12-23
公開日2012-02-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.286 Å)
主引用文献Fragment-based and structure-guided discovery and optimization of rho kinase inhibitors.
J.Med.Chem., 55, 2012
4QMP
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BU of 4qmp by Molmil
MST3 IN COMPLEX WITH CDK1/2 INHIBITOR III, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
分子名称: 1,2-ETHANEDIOL, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, Serine/threonine-protein kinase 24
著者Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E.
登録日2014-06-16
公開日2015-07-01
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
4QMX
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BU of 4qmx by Molmil
MST3 in complex with SARACATINIB
分子名称: N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, SERINE/THREONINE-PROTEIN KINASE 24
著者Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E.
登録日2014-06-16
公開日2015-07-01
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.882 Å)
主引用文献Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
6V0X
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BU of 6v0x by Molmil
Crystal structure of the bromodomain of human BRD9 bound to sunitinib
分子名称: Bromodomain-containing protein 9, 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
著者Karim, M.R, Chan, A, Zhu, J.Y, Schonbrunn, E.
登録日2019-11-19
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V1H
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BU of 6v1h by Molmil
Crystal structure of the bromodomain of human BRD7 bound to bromosporine
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 7, Bromosporine
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2019-11-20
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V1L
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BU of 6v1l by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI9564
分子名称: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 4
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2019-11-20
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
4ERW
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BU of 4erw by Molmil
CDK2 in complex with staurosporine
分子名称: 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, STAUROSPORINE
著者Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
登録日2012-04-20
公開日2012-08-22
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
4QNA
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BU of 4qna by Molmil
MST3 IN COMPLEX WITH 2-(4,6-Diamino-1,3,5-triazin-2-yl)phenol
分子名称: 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol, SERINE/THREONINE-PROTEIN KINASE 24
著者Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E.
登録日2014-06-17
公開日2015-07-01
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.849 Å)
主引用文献Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
6V14
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BU of 6v14 by Molmil
Crystal structure of the bromodomain of human BRD9 bound to TP472
分子名称: 1,2-ETHANEDIOL, 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide, Bromodomain-containing protein 9
著者Karim, M.R, Chan, A, Schonbrunn, E.
登録日2019-11-19
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V1E
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BU of 6v1e by Molmil
Crystal structure of the bromodomain of human BRD7 bound to BI7273
分子名称: 1,2-ETHANEDIOL, 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 7
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2019-11-20
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V1U
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BU of 6v1u by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to TP-472
分子名称: 1,2-ETHANEDIOL, 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide, Bromodomain-containing protein 4
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2019-11-21
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
3PXZ
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BU of 3pxz by Molmil
CDK2 ternary complex with JWS648 and ANS
分子名称: 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2
著者Betzi, S, Alam, R, Schonbrunn, E.
登録日2010-12-10
公開日2011-02-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
6V0U
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BU of 6v0u by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to bromosporine
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Bromosporine
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2019-11-19
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V1F
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BU of 6v1f by Molmil
Crystal structure of the bromodomain of human BRD7 bound to BI9564
分子名称: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 7
著者Chan, A, Karim, M.R, Schonbrunn, E.
登録日2019-11-20
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
3PXF
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BU of 3pxf by Molmil
CDK2 in complex with two molecules of 8-anilino-1-naphthalene sulfonate
分子名称: 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2
著者Betzi, S, Alam, R, Schonbrunn, E.
登録日2010-12-09
公開日2011-02-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
4EZ7
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BU of 4ez7 by Molmil
CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid
分子名称: 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cyclin-dependent kinase 2, ...
著者Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
登録日2012-05-02
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
3PXQ
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BU of 3pxq by Molmil
CDK2 in complex with 3 molecules of 8-anilino-1-naphthalene sulfonate
分子名称: 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2
著者Betzi, S, Alam, R, Schonbrunn, E.
登録日2010-12-10
公開日2011-02-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
3PY1
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BU of 3py1 by Molmil
CDK2 ternary complex with SU9516 and ANS
分子名称: (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, ...
著者Betzi, S, Alam, R, Schonbrunn, E.
登録日2010-12-10
公開日2011-02-16
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
4GCJ
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BU of 4gcj by Molmil
CDK2 in complex with inhibitor RC-3-89
分子名称: 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2012-07-30
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
3QX4
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BU of 3qx4 by Molmil
CDK2 in complex with inhibitor KVR-1-78
分子名称: 1,2-ETHANEDIOL, 4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-03-01
公開日2012-08-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
3QTW
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BU of 3qtw by Molmil
CDK2 in complex with inhibitor RC-2-13
分子名称: 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-02-23
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
3QQH
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BU of 3qqh by Molmil
CDK2 in complex with inhibitor L2-2
分子名称: 1,2-ETHANEDIOL, 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol, Cyclin-dependent kinase 2, ...
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-02-15
公開日2012-08-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
3QRT
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BU of 3qrt by Molmil
CDK2 in complex with inhibitor NSK-MC2-55
分子名称: (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-02-18
公開日2012-08-08
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
3QU0
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BU of 3qu0 by Molmil
CDK2 in complex with inhibitor RC-2-38
分子名称: 1,2-ETHANEDIOL, 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-02-23
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013

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