8IN2
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6OF8
| Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant human CamKII-alpha hub domain | 分子名称: | Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, POTASSIUM ION | 著者 | McSpadden, E.D, Chi, C.C, Gee, C.L, Kuriyan, J. | 登録日 | 2019-03-28 | 公開日 | 2019-04-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Variation in assembly stoichiometry in non-metazoan homologs of the hub domain of Ca2+/calmodulin-dependent protein kinase II. Protein Sci., 28, 2019
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6OF9
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7REC
| Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant human CaMKII alpha hub bound to 5-HDC | 分子名称: | 5-hydroxydiclofenac, Calcium/calmodulin-dependent protein kinase type II subunit alpha, SODIUM ION | 著者 | McSpadden, E.D, Chi, C.C, Gee, C.L, Kuriyan, J. | 登録日 | 2021-07-12 | 公開日 | 2021-07-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | GHB analogs confer neuroprotection through specific interaction with the CaMKII alpha hub domain. Proc.Natl.Acad.Sci.USA, 118, 2021
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1PO5
| Structure of mammalian cytochrome P450 2B4 | 分子名称: | Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Scott, E.E, He, Y.A, Wester, M.R, White, M.A, Chin, C.C, Halpert, J.R, Johnson, E.F, Stout, C.D. | 登録日 | 2003-06-13 | 公開日 | 2003-10-07 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | An open conformation of mammalian cytochrome P450 2B4 at 1.6 A resolution Proc.Natl.Acad.Sci.USA, 100, 2003
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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 | 分子名称: | 1-(biphenyl-4-ylmethyl)-1H-imidazole, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Gay, S.C, Sun, L, Maekawa, K, Halpert, J.R, Stout, C.D. | 登録日 | 2009-02-12 | 公開日 | 2009-05-12 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | 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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3G5N
| Triple ligand occupancy crystal structure of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole | 分子名称: | 1-(biphenyl-4-ylmethyl)-1H-imidazole, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | 著者 | Gay, S.C, Sun, L, Maekawa, K, Halpert, J.R, Stout, C.D. | 登録日 | 2009-02-05 | 公開日 | 2009-05-12 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | 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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3KW4
| Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug ticlopidine | 分子名称: | 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, ... | 著者 | Gay, S.C, Maekawa, K, Roberts, A.G, Hong, W.-X, Zhang, Q, Stout, C.D, Halpert, J.R. | 登録日 | 2009-11-30 | 公開日 | 2010-09-15 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | 主引用文献 | Structures of cytochrome P450 2B4 complexed with the antiplatelet drugs ticlopidine and clopidogrel. Biochemistry, 49, 2010
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3R1B
| Open crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene | 分子名称: | (4-tert-butylphenyl)acetaldehyde, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | 著者 | Gay, S.C, Zhang, H, Stout, C.D, Hollenberg, P.F, Halpert, J.R. | 登録日 | 2011-03-09 | 公開日 | 2011-05-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | 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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3ME6
| Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug clopidogrel | 分子名称: | Clopidogrel, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Gay, S.C, Roberts, A.G, Maekawa, K, Talakad, J.C, Hong, W.X, Zhang, Q, Stout, C.D, Halpert, J.R. | 登録日 | 2010-03-31 | 公開日 | 2010-09-15 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Structures of cytochrome P450 2B4 complexed with the antiplatelet drugs ticlopidine and clopidogrel. Biochemistry, 49, 2010
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3R1A
| Closed crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene | 分子名称: | (4-tert-butylphenyl)acetaldehyde, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Gay, S.C, Zhang, H, Stout, C.D, Hollenberg, P.F, Halpert, J.R. | 登録日 | 2011-03-09 | 公開日 | 2011-05-11 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | 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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3MVR
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1SUO
| Structure of mammalian cytochrome P450 2B4 with bound 4-(4-chlorophenyl)imidazole | 分子名称: | 4-(4-CHLOROPHENYL)IMIDAZOLE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Scott, E.E, White, M.A, He, Y.A, Johnson, E.F, Stout, C.D, Halpert, J.R. | 登録日 | 2004-03-26 | 公開日 | 2004-07-20 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | 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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3TK3
| Cytochrome P450 2B4 mutant L437A in complex with 4-(4-chlorophenyl)imidazole | 分子名称: | 4-(4-CHLOROPHENYL)IMIDAZOLE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Gay, S.C, Jang, H.H, Wilderman, P.R, Zhang, Q, Stout, C.D, Halpert, J.R. | 登録日 | 2011-08-25 | 公開日 | 2011-11-16 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8001 Å) | 主引用文献 | 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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3UAS
| Cytochrome P450 2B4 covalently bound to the mechanism-based inactivator 9-ethynylphenanthrene | 分子名称: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Gay, S.C, Zhang, H, Shah, M.B, Stout, C.D, Halpert, J.R, Hollenberg, P.F. | 登録日 | 2011-10-21 | 公開日 | 2013-01-09 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.939 Å) | 主引用文献 | 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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2BDM
| Structure of Cytochrome P450 2B4 with Bound Bifonazole | 分子名称: | 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | 著者 | Zhao, Y, White, M.A, Muralidhara, B.K, Sun, L, Halpert, J.R, Stout, C.D. | 登録日 | 2005-10-20 | 公開日 | 2005-12-27 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 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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8PBO
| Deep interactome learning for generative drug design | 分子名称: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma, ... | 著者 | Hakansson, M, Focht, D, Atz, K, Schneider, G. | 登録日 | 2023-06-09 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Prospective de novo drug design with deep interactome learning. Nat Commun, 15, 2024
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