7N60
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![BU of 7n60 by Molmil](/molmil-images/mine/7n60) | The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant | Descriptor: | 4-METHOXYBENZOIC ACID, CHLORIDE ION, Cytochrome P450, ... | Authors: | Lau, I.C.K, Coleman, T, Bell, S.G, Bruning, J.B. | Deposit date: | 2021-06-07 | Release date: | 2022-06-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.892 Å) | Cite: | The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant To Be Published
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7N6F
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![BU of 7n6f by Molmil](/molmil-images/mine/7n6f) | Co-complex CYP46A1 with compound 3f | Descriptor: | (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ... | Authors: | Lane, W, Gay, S.C. | Deposit date: | 2021-06-08 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H) Eur.J.Med.Chem., 240, 2022
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7LAD
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![BU of 7lad by Molmil](/molmil-images/mine/7lad) | Clobetasol propionate bound to CYP3A5 | Descriptor: | Clobetasol propionate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Buchman, C.D, Miller, D, Wang, J, Jayaraman, S, Chen, T. | Deposit date: | 2021-01-06 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Unraveling the Structural Basis of Selective Inhibition of Human Cytochrome P450 3A5. J.Am.Chem.Soc., 143, 2021
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7LES
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![BU of 7les by Molmil](/molmil-images/mine/7les) | Acanthamoeba castellanii CYP51 (AcCYP51)-Imidazole complex | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMIC ACID, IMIDAZOLE, ... | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2021-01-15 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Homodimerization Counteracts the Detrimental Effect of Nitrogenous Heme Ligands on the Enzymatic Activity of Acanthamoeba castellanii CYP51. Biochemistry, 61, 2022
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7KSA
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![BU of 7ksa by Molmil](/molmil-images/mine/7ksa) | Crystal structure of human CYP3A4 with the caged inhibitor | Descriptor: | (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.S. | Deposit date: | 2020-11-21 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4. J.Am.Chem.Soc., 143, 2021
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7KS8
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![BU of 7ks8 by Molmil](/molmil-images/mine/7ks8) | Crystal structure of human CYP3A4 with the caged inhibitor | Descriptor: | (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I.S. | Deposit date: | 2020-11-21 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4. J.Am.Chem.Soc., 143, 2021
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7MK8
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![BU of 7mk8 by Molmil](/molmil-images/mine/7mk8) | |
7LXL
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![BU of 7lxl by Molmil](/molmil-images/mine/7lxl) | Crystal structure of human CYP3A4 bound to the testosterone dimer | Descriptor: | 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2021-03-04 | Release date: | 2021-04-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Innovative C 2 -symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4. Eur.J.Med.Chem., 220, 2021
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3G1Q
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![BU of 3g1q by Molmil](/molmil-images/mine/3g1q) | Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in ligand free state | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha-demethylase | Authors: | Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R, Park, H. | Deposit date: | 2009-01-30 | Release date: | 2009-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections. J.Biol.Chem., 285, 2010
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3GPH
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![BU of 3gph by Molmil](/molmil-images/mine/3gph) | |
3HF2
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![BU of 3hf2 by Molmil](/molmil-images/mine/3hf2) | Crystal structure of the I401P mutant of cytochrome P450 BM3 | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Yang, W, Whitehouse, C.J.C, Bell, S.G, Bartlam, M, Wong, L.L, Rao, Z. | Deposit date: | 2009-05-10 | Release date: | 2009-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Highly Active Single-Mutation Variant of P450(BM3) (CYP102A1) Chembiochem, 10, 2009
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3G5F
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![BU of 3g5f by Molmil](/molmil-images/mine/3g5f) | Crystallographic analysis of cytochrome P450 cyp121 | Descriptor: | Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Belin, P, Le Du, M.H, Gondry, M. | Deposit date: | 2009-02-05 | Release date: | 2009-04-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Identification and structural basis of the reaction catalyzed by CYP121, an essential cytochrome P450 in Mycobacterium tuberculosis. Proc.Natl.Acad.Sci.USA, 106, 2009
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3G5H
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![BU of 3g5h by Molmil](/molmil-images/mine/3g5h) | Crystallographic analysis of cytochrome P450 cyp121 | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Belin, P, Le Du, M.H, Gondry, M. | Deposit date: | 2009-02-05 | Release date: | 2009-04-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Identification and structural basis of the reaction catalyzed by CYP121, an essential cytochrome P450 in Mycobacterium tuberculosis. Proc.Natl.Acad.Sci.USA, 106, 2009
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3G93
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![BU of 3g93 by Molmil](/molmil-images/mine/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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3FWJ
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![BU of 3fwj by Molmil](/molmil-images/mine/3fwj) | Ferric camphor bound Cytochrome P450cam containing a selenocysteine as the 5th heme ligand, orthorombic crystal form | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | Authors: | Schlichting, I, von Koenig, K, Aldag, C, Hilvert, D. | Deposit date: | 2009-01-18 | Release date: | 2009-03-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Probing the role of the proximal heme ligand in cytochrome P450cam by recombinant incorporation of selenocysteine. Proc.Natl.Acad.Sci.USA, 106, 2009
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3FWG
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![BU of 3fwg by Molmil](/molmil-images/mine/3fwg) | Ferric camphor bound Cytochrome P450cam, Arg365Leu, Glu366Gln, monoclinic crystal form | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Camphor 5-monooxygenase, ... | Authors: | Schlichting, I, Von Koenig, K, Aldag, C, Hilvert, D. | Deposit date: | 2009-01-18 | Release date: | 2009-03-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Probing the role of the proximal heme ligand in cytochrome P450cam by recombinant incorporation of selenocysteine. Proc.Natl.Acad.Sci.USA, 106, 2009
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3FWF
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![BU of 3fwf by Molmil](/molmil-images/mine/3fwf) | Ferric camphor bound cytochrome P450cam containing a Selenocysteine as the 5th heme ligand, monoclinic crystal form | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | Authors: | Schlichting, I, Von Koenig, K, Aldag, C, Hilvert, D. | Deposit date: | 2009-01-18 | Release date: | 2009-03-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Probing the role of the proximal heme ligand in cytochrome P450cam by recombinant incorporation of selenocysteine. Proc.Natl.Acad.Sci.USA, 106, 2009
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3FWI
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![BU of 3fwi by Molmil](/molmil-images/mine/3fwi) | Ferric camphor bound Cytochrome P450cam containing a selenocysteine as the 5th heme ligand, tetragonal crystal form | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | Authors: | Schlichting, I, von Koenig, K, Aldag, C, Hilvert, D. | Deposit date: | 2009-01-18 | Release date: | 2009-03-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Probing the role of the proximal heme ligand in cytochrome P450cam by recombinant incorporation of selenocysteine. Proc.Natl.Acad.Sci.USA, 106, 2009
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3IBD
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![BU of 3ibd by Molmil](/molmil-images/mine/3ibd) | Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | Authors: | Gay, S.C, Sun, L, Talakad, J.C, Shah, M.B, Stout, D.C, Halpert, J.R. | Deposit date: | 2009-07-15 | Release date: | 2010-01-19 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole at 2.0-A resolution. Mol.Pharmacol., 77, 2010
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3IW2
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![BU of 3iw2 by Molmil](/molmil-images/mine/3iw2) | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with econazole | Descriptor: | 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, Cytochrome P450 CYP125, PROTOPORPHYRIN IX CONTAINING FE | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2009-09-02 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection. J.Biol.Chem., 284, 2009
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3IVY
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![BU of 3ivy by Molmil](/molmil-images/mine/3ivy) | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125, p212121 crystal form | Descriptor: | Cytochrome P450 CYP125, PROTOPORPHYRIN IX CONTAINING FE | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2009-09-02 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.352 Å) | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection. J.Biol.Chem., 284, 2009
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3G5N
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![BU of 3g5n by Molmil](/molmil-images/mine/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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3GW9
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![BU of 3gw9 by Molmil](/molmil-images/mine/3gw9) | Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide | Descriptor: | N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14ALPHA-DEMETHYLASE | Authors: | Lepesheva, G.I, Hargrove, T.Y, Harp, J, Wawrzak, Z, Waterman, M.R. | Deposit date: | 2009-03-31 | Release date: | 2009-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections. J.Biol.Chem., 285, 2010
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3IW0
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![BU of 3iw0 by Molmil](/molmil-images/mine/3iw0) | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125, C2221 crystal form | Descriptor: | Cytochrome P450 CYP125, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2009-09-02 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection. J.Biol.Chem., 284, 2009
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3IW1
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![BU of 3iw1 by Molmil](/molmil-images/mine/3iw1) | Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with androstenedione | Descriptor: | 4-ANDROSTENE-3-17-DIONE, Cytochrome P450 CYP125, PROTOPORPHYRIN IX CONTAINING FE | Authors: | McLean, K.J, Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2009-09-02 | Release date: | 2009-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection. J.Biol.Chem., 284, 2009
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