1SUO
| Structure of mammalian cytochrome P450 2B4 with bound 4-(4-chlorophenyl)imidazole | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Scott, E.E, White, M.A, He, Y.A, Johnson, E.F, Stout, C.D, Halpert, J.R. | Deposit date: | 2004-03-26 | Release date: | 2004-07-20 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of mammalian cytochrome P450 2B4 complexed with 4-(4-chlorophenyl)imidazole at 1.9 {angstrom} resolution: Insight into the range of P450 conformations and coordination of redox partner binding. J.Biol.Chem., 279, 2004
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1PO5
| Structure of mammalian cytochrome P450 2B4 | Descriptor: | Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Scott, E.E, He, Y.A, Wester, M.R, White, M.A, Chin, C.C, Halpert, J.R, Johnson, E.F, Stout, C.D. | Deposit date: | 2003-06-13 | Release date: | 2003-10-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | An open conformation of mammalian cytochrome P450 2B4 at 1.6 A resolution Proc.Natl.Acad.Sci.USA, 100, 2003
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2BDM
| Structure of Cytochrome P450 2B4 with Bound Bifonazole | Descriptor: | 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | Authors: | Zhao, Y, White, M.A, Muralidhara, B.K, Sun, L, Halpert, J.R, Stout, C.D. | Deposit date: | 2005-10-20 | Release date: | 2005-12-27 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of microsomal cytochrome P450 2B4 complexed with the antifungal drug bifonazole: insight into P450 conformational plasticity and membrane interaction. J.Biol.Chem., 281, 2006
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5L2W
| The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib. | Descriptor: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1, ... | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2T
| The X-ray co-crystal structure of human CDK6 and Ribociclib. | Descriptor: | 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Cyclin-dependent kinase 6 | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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7KJS
| Crystal structure of CDK2/cyclin E in complex with PF-06873600 | Descriptor: | 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | Authors: | McTigue, M.A, He, Y, Ferre, R.A. | Deposit date: | 2020-10-26 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | Discovery of PF-06873600, a CDK2/4/6 Inhibitor for the Treatment of Cancer. J.Med.Chem., 64, 2021
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5L2I
| The X-ray co-crystal structure of human CDK6 and Palbociclib. | Descriptor: | 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Cyclin-dependent kinase 6 | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-01 | Release date: | 2016-08-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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5L2S
| The X-ray co-crystal structure of human CDK6 and Abemaciclib. | Descriptor: | Cyclin-dependent kinase 6, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | Deposit date: | 2016-08-02 | Release date: | 2016-08-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
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3KW4
| Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug ticlopidine | Descriptor: | 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | Authors: | Gay, S.C, Maekawa, K, Roberts, A.G, Hong, W.-X, Zhang, Q, Stout, C.D, Halpert, J.R. | Deposit date: | 2009-11-30 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Structures of cytochrome P450 2B4 complexed with the antiplatelet drugs ticlopidine and clopidogrel. Biochemistry, 49, 2010
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3ME6
| Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug clopidogrel | Descriptor: | Clopidogrel, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Gay, S.C, Roberts, A.G, Maekawa, K, Talakad, J.C, Hong, W.X, Zhang, Q, Stout, C.D, Halpert, J.R. | Deposit date: | 2010-03-31 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structures of cytochrome P450 2B4 complexed with the antiplatelet drugs ticlopidine and clopidogrel. Biochemistry, 49, 2010
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3G5N
| Triple ligand occupancy crystal structure of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole | Descriptor: | 1-(biphenyl-4-ylmethyl)-1H-imidazole, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | Authors: | Gay, S.C, Sun, L, Maekawa, K, Halpert, J.R, Stout, C.D. | Deposit date: | 2009-02-05 | Release date: | 2009-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole: ligand-induced structural response through alpha-helical repositioning. Biochemistry, 48, 2009
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3G0E
| KIT kinase domain in complex with sunitinib | Descriptor: | Mast/stem cell growth factor receptor, 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: | Gajiwala, K.S, Wu, J.C, Lunney, E.A, Gemetri, G.D. | Deposit date: | 2009-01-27 | Release date: | 2009-02-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | KIT kinase mutants show unique mechanisms of drug resistance to imatinib and sunitinib in gastrointestinal stromal tumor patients. Proc.Natl.Acad.Sci.USA, 106, 2009
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3G93
| Single ligand occupancy crystal structure of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole | Descriptor: | 1-(biphenyl-4-ylmethyl)-1H-imidazole, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Gay, S.C, Sun, L, Maekawa, K, Halpert, J.R, Stout, C.D. | Deposit date: | 2009-02-12 | Release date: | 2009-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structures of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole: ligand-induced structural response through alpha-helical repositioning. Biochemistry, 48, 2009
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3G0F
| KIT kinase domain mutant D816H in complex with sunitinib | Descriptor: | Mast/stem cell growth factor receptor, 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, SULFATE ION | Authors: | Gajiwala, K.S, Wu, J.C, Lunney, E.A, Demetri, G.D. | Deposit date: | 2009-01-27 | Release date: | 2009-02-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | KIT kinase mutants show unique mechanisms of drug resistance to imatinib and sunitinib in gastrointestinal stromal tumor patients. Proc.Natl.Acad.Sci.USA, 106, 2009
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3MVR
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3R1B
| Open crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene | Descriptor: | (4-tert-butylphenyl)acetaldehyde, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | Authors: | Gay, S.C, Zhang, H, Stout, C.D, Hollenberg, P.F, Halpert, J.R. | Deposit date: | 2011-03-09 | Release date: | 2011-05-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Analysis of Mammalian Cytochrome P450 2B4 Covalently Bound to the Mechanism-Based Inactivator tert-Butylphenylacetylene: Insight into Partial Enzymatic Activity. Biochemistry, 50, 2011
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3R1A
| Closed crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene | Descriptor: | (4-tert-butylphenyl)acetaldehyde, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Gay, S.C, Zhang, H, Stout, C.D, Hollenberg, P.F, Halpert, J.R. | Deposit date: | 2011-03-09 | Release date: | 2011-05-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural Analysis of Mammalian Cytochrome P450 2B4 Covalently Bound to the Mechanism-Based Inactivator tert-Butylphenylacetylene: Insight into Partial Enzymatic Activity. Biochemistry, 50, 2011
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5IJ7
| Structure of Hs/AcPRC2 in complex with a pyridone inhibitor | Descriptor: | 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Deng, Y.-L, Liu, W. | Deposit date: | 2016-03-01 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance. Nat Commun, 7, 2016
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5IJ8
| Structure of the primary oncogenic mutant Y641N Hs/AcPRC2 in complex with a pyridone inhibitor | Descriptor: | 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of Zeste Homolog 2 (EZH2),Histone-lysine N-methyltransferase EZH2, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Deng, Y.-L, Liu, W. | Deposit date: | 2016-03-01 | Release date: | 2016-05-04 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance. Nat Commun, 7, 2016
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4HZS
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4HZR
| Crystal structure of Ack1 kinase domain | Descriptor: | 1,2-ETHANEDIOL, Activated CDC42 kinase 1, CHLORIDE ION, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2012-11-15 | Release date: | 2013-02-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Ack1: activation and regulation by allostery. Plos One, 8, 2013
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3UAS
| Cytochrome P450 2B4 covalently bound to the mechanism-based inactivator 9-ethynylphenanthrene | Descriptor: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Gay, S.C, Zhang, H, Shah, M.B, Stout, C.D, Halpert, J.R, Hollenberg, P.F. | Deposit date: | 2011-10-21 | Release date: | 2013-01-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.939 Å) | Cite: | Potent Mechanism-Based Inactivation of Cytochrome P450 2B4 by 9-Ethynylphenanthrene: Implications for Allosteric Modulation of Cytochrome P450 Catalysis. Biochemistry, 52, 2013
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3TK3
| Cytochrome P450 2B4 mutant L437A in complex with 4-(4-chlorophenyl)imidazole | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Gay, S.C, Jang, H.H, Wilderman, P.R, Zhang, Q, Stout, C.D, Halpert, J.R. | Deposit date: | 2011-08-25 | Release date: | 2011-11-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8001 Å) | Cite: | Investigation by site-directed mutagenesis of the role of cytochrome P450 2B4 non-active-site residues in protein-ligand interactions based on crystal structures of the ligand-bound enzyme. Febs J., 279, 2012
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