4G3J
| Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)] | Descriptor: | N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha-demethylase | Authors: | Hargrove, T.Y, Wawrzak, Z, Waterman, M.R, Lepesheva, G.I. | Deposit date: | 2012-07-14 | Release date: | 2013-07-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis. J Infect Dis, 212, 2015
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3B6H
| Crystal structure of human prostacyclin synthase in complex with inhibitor minoxidil | Descriptor: | 6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE, PROTOPORPHYRIN IX CONTAINING FE, Prostacyclin synthase, ... | Authors: | Li, Y.-C, Chiang, C.-W, Yeh, H.-C, Hsu, P.-Y, Whitby, F.G, Wang, L.-H, Chan, N.-L. | Deposit date: | 2007-10-29 | Release date: | 2007-11-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structures of Prostacyclin Synthase and Its Complexes with Substrate Analog and Inhibitor Reveal a Ligand-specific Heme Conformation Change J.Biol.Chem., 283, 2008
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4J6C
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4JBT
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3CPP
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3CV8
| Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R84F mutant) | Descriptor: | Cytochrome P450-SU1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hayashi, K, Sugimoto, H, Shinkyo, R, Yamada, M, Ikeda, S, Ikushiro, S, Kamakura, M, Shiro, Y, Sakaki, T. | Deposit date: | 2008-04-18 | Release date: | 2008-11-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design of a highly active vitamin D hydroxylase from Streptomyces griseolus CYP105A1 Biochemistry, 47, 2008
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3CXX
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3CXV
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4I4H
| Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | Authors: | Sevrioukova, I.F, Poulos, T.L. | Deposit date: | 2012-11-27 | Release date: | 2013-04-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Pyridine-Substituted Desoxyritonavir Is a More Potent Inhibitor of Cytochrome P450 3A4 than Ritonavir. J.Med.Chem., 56, 2013
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4I8V
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3CLI
| Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450 74A, CYP74A) at 1.80 A Resolution | Descriptor: | Allene Oxide Synthase, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lee, D.-S, Nioche, P, Raman, C.S. | Deposit date: | 2008-03-19 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insights into the evolutionary paths of oxylipin biosynthetic enzymes Nature, 455, 2008
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4JLT
| Crystal structure of P450 2B4(H226Y) in complex with paroxetine | Descriptor: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, GLYCEROL, ... | Authors: | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | Deposit date: | 2013-03-13 | Release date: | 2013-06-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | A Structural Snapshot of CYP2B4 in Complex with Paroxetine Provides Insights into Ligand Binding and Clusters of Conformational States. J.Pharmacol.Exp.Ther., 346, 2013
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3CY0
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3CP4
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4K9V
| Complex of CYP3A4 with a desoxyritonavir analog | Descriptor: | 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F, Poulos, T.L. | Deposit date: | 2013-04-21 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues. Biochemistry, 52, 2013
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4KEW
| structure of the A82F BM3 heme domain in complex with omeprazole | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Leys, D. | Deposit date: | 2013-04-26 | Release date: | 2013-07-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Key Mutations Alter the Cytochrome P450 BM3 Conformational Landscape and Remove Inherent Substrate Bias. J.Biol.Chem., 288, 2013
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4KQ8
| Structure of Recombinant Human Cytochrome P450 Aromatase | Descriptor: | 4-ANDROSTENE-3-17-DIONE, Cytochrome P450 19A1, PHOSPHATE ION, ... | Authors: | Ghosh, D, Di Nardo, G, Griswold, J. | Deposit date: | 2013-05-14 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Structural basis for the functional roles of critical residues in human cytochrome p450 aromatase. Biochemistry, 52, 2013
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4K9U
| Complex of human CYP3A4 with a desoxyritonavir analog | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F, Poulos, T.L. | Deposit date: | 2013-04-21 | Release date: | 2013-06-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues. Biochemistry, 52, 2013
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4C9P
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4CK8
| STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-(4-(3,4- dichlorophenyl)piperazin-1-yl)phenylcarbamate (LFD) | Descriptor: | (1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | Deposit date: | 2013-12-30 | Release date: | 2014-07-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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4CKA
| STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFS) | Descriptor: | (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | Deposit date: | 2013-12-31 | Release date: | 2014-07-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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4D6Z
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4D7D
| Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-22 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4D75
| Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-19 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4CK9
| STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFT) | Descriptor: | (1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I. | Deposit date: | 2013-12-31 | Release date: | 2014-07-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition. J.Med.Chem., 57, 2014
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