8EKT
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![BU of 8ekt by Molmil](/molmil-images/mine/8ekt) | CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1) | Descriptor: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, sterol 14a-demethylase | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | Deposit date: | 2022-09-21 | Release date: | 2023-08-02 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Identification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target. J.Med.Chem., 67, 2024
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8EOH
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![BU of 8eoh by Molmil](/molmil-images/mine/8eoh) | crystal structure of human Cytochrome P450 8B1 in complex with a C12-Pyridine Containing Steroid | Descriptor: | 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione, 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Liu, J, Scott, E.E. | Deposit date: | 2022-10-03 | Release date: | 2023-08-02 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Pyridine-containing substrate analogs are restricted from accessing the human cytochrome P450 8B1 active site by tryptophan 281. J.Biol.Chem., 299, 2023
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3QOA
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![BU of 3qoa by Molmil](/molmil-images/mine/3qoa) | Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-Benzylpyridine. | Descriptor: | 4-benzylpyridine, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | Authors: | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | Deposit date: | 2011-02-09 | Release date: | 2011-09-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of Cytochrome P450 2B6 Bound to 4-Benzylpyridine and 4-(4-Nitrobenzyl)pyridine: Insight into Inhibitor Binding and Rearrangement of Active Site Side Chains. Mol.Pharmacol., 80, 2011
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5A5J
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![BU of 5a5j by Molmil](/molmil-images/mine/5a5j) | Cytochrome 2C9 P450 inhibitor complex | Descriptor: | CYTOCHROME P450 2C9, N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Skerratt, S.E, de Groot, M.J, Phillips, C. | Deposit date: | 2015-06-18 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of a Novel Binding Pocket for Cyp 2C9 Inhibitors: Crystallography, Pharmacophore Modelling and Inhibitor Sar. To be Published
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5B2U
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![BU of 5b2u by Molmil](/molmil-images/mine/5b2u) | Crystal Structure of P450BM3 with N-perfluorohexanoyl -L-tryptophan | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | Deposit date: | 2016-02-03 | Release date: | 2017-02-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structure of P450BM3 with decoy molecules to be published
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5B2W
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![BU of 5b2w by Molmil](/molmil-images/mine/5b2w) | Crystal Structure of P450BM3 with N-perfluorododecanoyl-L-tryptophan | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosakis(fluoranyl)dodecanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | Deposit date: | 2016-02-03 | Release date: | 2017-02-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure of P450BM3 with decoy molecules to be published
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3PM0
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![BU of 3pm0 by Molmil](/molmil-images/mine/3pm0) | |
3QZ1
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![BU of 3qz1 by Molmil](/molmil-images/mine/3qz1) | |
4ZE3
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![BU of 4ze3 by Molmil](/molmil-images/mine/4ze3) | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140H mutant complexed with fluconazole | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Monk, B.C, Tyndall, J.D.A. | Deposit date: | 2015-04-20 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase. Sci Rep, 6, 2016
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8FKB
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![BU of 8fkb by Molmil](/molmil-images/mine/8fkb) | X-ray crystal structure of CYP124A1 from Mycobacterium Marinum bound to Farnesol | Descriptor: | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol, Cytochrome P450 124A1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | Deposit date: | 2022-12-21 | Release date: | 2023-03-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | The catalytic activity and structure of the lipid metabolizing CYP124 cytochrome P450 enzyme from Mycobacterium marinum. Arch.Biochem.Biophys., 737, 2023
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8FLO
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![BU of 8flo by Molmil](/molmil-images/mine/8flo) | X-ray crystal structure of substrate free CYP124A1 from Mycobacterium Marinum | Descriptor: | Cytochrome P450 124A1, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | Deposit date: | 2022-12-22 | Release date: | 2023-03-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | The catalytic activity and structure of the lipid metabolizing CYP124 cytochrome P450 enzyme from Mycobacterium marinum. Arch.Biochem.Biophys., 737, 2023
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8FJO
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![BU of 8fjo by Molmil](/molmil-images/mine/8fjo) | X-ray crystal structure of CYP124A1 from Mycobacterium Marinum in complex with farnesyl acetate | Descriptor: | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate, AMMONIUM ION, Cytochrome P450 124A1, ... | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | Deposit date: | 2022-12-20 | Release date: | 2023-03-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | The catalytic activity and structure of the lipid metabolizing CYP124 cytochrome P450 enzyme from Mycobacterium marinum. Arch.Biochem.Biophys., 737, 2023
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8G36
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![BU of 8g36 by Molmil](/molmil-images/mine/8g36) | Crystal structure of F182L-CYP199A4 in complex with terephthalic acid | Descriptor: | CHLORIDE ION, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lee, J.H.Z, Bruning, J.B, Bell, S.G. | Deposit date: | 2023-02-06 | Release date: | 2023-05-17 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Engineering C-C Bond Cleavage Activity into a P450 Monooxygenase Enzyme. J.Am.Chem.Soc., 145, 2023
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8G35
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![BU of 8g35 by Molmil](/molmil-images/mine/8g35) | Crystal structure of F182L-CYP199A4 in complex with (S)-4-(2-hydroxy-3-oxobutan-2-yl)benzoic acid | Descriptor: | 4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Lee, J.H.Z, Bell, S.G, Bruning, J.B. | Deposit date: | 2023-02-06 | Release date: | 2023-05-17 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Engineering C-C Bond Cleavage Activity into a P450 Monooxygenase Enzyme. J.Am.Chem.Soc., 145, 2023
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8FBC
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![BU of 8fbc by Molmil](/molmil-images/mine/8fbc) | Crystal structure of P450T2 | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Pereira, J.H, Huang, J, Keasling, J, Adams, P.D. | Deposit date: | 2022-11-29 | Release date: | 2023-05-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Complete integration of carbene-transfer chemistry into biosynthesis. Nature, 617, 2023
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3RUK
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![BU of 3ruk by Molmil](/molmil-images/mine/3ruk) | Human Cytochrome P450 CYP17A1 in complex with Abiraterone | Descriptor: | Abiraterone, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | Authors: | DeVore, N.M, Scott, E.E. | Deposit date: | 2011-05-05 | Release date: | 2012-01-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of cytochrome P450 17A1 with prostate cancer drugs abiraterone and TOK-001. Nature, 482, 2012
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8FID
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![BU of 8fid by Molmil](/molmil-images/mine/8fid) | Crystal Structure of Erwinia tracheiphila CYP114 in complex with ent-kaurenoic acid (Crystal Form 2) | Descriptor: | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stewart Jr, C.E, Nagel, R. | Deposit date: | 2022-12-16 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis. Proc.Natl.Acad.Sci.USA, 120, 2023
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5A1R
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![BU of 5a1r by Molmil](/molmil-images/mine/5a1r) | |
8FIB
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![BU of 8fib by Molmil](/molmil-images/mine/8fib) | Crystal Structure of Erwinia tracheiphila CYP114 | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stewart Jr, C.E, Nagel, R. | Deposit date: | 2022-12-16 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FDA
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![BU of 8fda by Molmil](/molmil-images/mine/8fda) | Human Cytochrome P450 17A1 in complex with steroidal isonitrile inhibitor | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase, [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium | Authors: | Richard, A.M, Scott, E.E. | Deposit date: | 2022-12-02 | Release date: | 2023-08-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Selective steroidogenic cytochrome P450 haem iron ligation by steroid-derived isonitriles. Commun Chem, 6, 2023
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4YZR
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![BU of 4yzr by Molmil](/molmil-images/mine/4yzr) | |
3S79
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![BU of 3s79 by Molmil](/molmil-images/mine/3s79) | |
3R1B
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![BU of 3r1b by Molmil](/molmil-images/mine/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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4ZE1
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![BU of 4ze1 by Molmil](/molmil-images/mine/4ze1) | Saccharomyces cerevisiae CYP51 Y140F mutant complexed with posaconazole in the active site | Descriptor: | Lanosterol 14-alpha demethylase, POSACONAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Tyndall, J.D.A, Monk, B.C. | Deposit date: | 2015-04-20 | Release date: | 2016-03-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase. Sci Rep, 6, 2016
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8FZ8
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![BU of 8fz8 by Molmil](/molmil-images/mine/8fz8) | Structure of cytochrome P450sky2 | Descriptor: | Cytochrome P450, OCTANOIC ACID (CAPRYLIC ACID), PROTOPORPHYRIN IX CONTAINING FE | Authors: | Murarka, V.C, Poulos, T.L. | Deposit date: | 2023-01-27 | Release date: | 2024-02-07 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Biosynthesis of a new skyllamycin in Streptomyces nodosus : a cytochrome P450 forms an epoxide in the cinnamoyl chain. Org.Biomol.Chem., 22, 2024
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