3K1O
 
 | | Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with a potential antichagasic drug, posaconazole | | Descriptor: | 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14 alpha-demethylase | | Authors: | Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R. | | Deposit date: | 2009-09-28 | | Release date: | 2009-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi.
J.Biol.Chem., 285, 2010
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3JUS
 | | Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with econazole | | Descriptor: | 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), ... | | Authors: | Strushkevich, N, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-15 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis of human CYP51 inhibition by antifungal azoles.
J. Mol. Biol., 397, 2010
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6OOB
 | | Human CYP3A4 bound to a suicide substrate | | Descriptor: | 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin.
Int J Mol Sci, 20, 2019
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3K9V
 | | Crystal structure of rat mitochondrial P450 24A1 S57D in complex with CHAPS | | Descriptor: | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ... | | Authors: | Annalora, A.J, Goodin, D.B, Hong, W, Zhang, Q, Johnson, E.F, Stout, C.D. | | Deposit date: | 2009-10-16 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of CYP24A1, a mitochondrial cytochrome P450 involved in vitamin D metabolism.
J.Mol.Biol., 396, 2010
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6MA8
 | | Human CYP3A4 bound to PMSF | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, DIMETHYL SULFOXIDE, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-08-26 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Interaction of Human Drug-Metabolizing CYP3A4 with Small Inhibitory Molecules.
Biochemistry, 58, 2019
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3JUV
 | | Crystal structure of human lanosterol 14alpha-demethylase (CYP51) | | Descriptor: | Cycloheptakis-(1-4)-(alpha-D-glucopyranose), Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Strushkevich, N, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-09-15 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Structural basis of human CYP51 inhibition by antifungal azoles.
J. Mol. Biol., 397, 2010
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6N6Q
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3K9Y
 | | Crystal structure of rat mitochondrial P450 24A1 S57D in complex with CYMAL-5 | | Descriptor: | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, ... | | Authors: | Annalora, A.J, Goodin, D.B, Hong, W, Zhang, Q, Johnson, E.F, Stout, C.D. | | Deposit date: | 2009-10-16 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of CYP24A1, a mitochondrial cytochrome P450 involved in vitamin D metabolism.
J.Mol.Biol., 396, 2010
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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
 | | 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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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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3L4D
 | | Crystal structure of sterol 14-alpha demethylase (CYP51) from Leishmania infantum in complex with fluconazole | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z, Waterman, M.R. | | Deposit date: | 2009-12-19 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Substrate Preferences and Catalytic Parameters Determined by Structural Characteristics of Sterol 14{alpha}-Demethylase (CYP51) from Leishmania infantum.
J.Biol.Chem., 286, 2011
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7JJ1
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7JW5
 | | Crystal structure of WT-CYP199A4 in complex with 4-phenylbenzoic acid | | Descriptor: | CHLORIDE ION, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Lee, J.H.Z, Bruning, J.B, Bell, S.G. | | Deposit date: | 2020-08-24 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.526 Å) | | Cite: | Different Geometric Requirements for Cytochrome P450-Catalyzed Aliphatic Versus Aromatic Hydroxylation Results in Chemoselective Oxidation
Acs Catalysis, 12, 2022
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7JXB
 | | The crystal structure of 4-(3'-methoxyphenyl)benzoic acid-bound CYP199A4 | | Descriptor: | 3'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Doherty, D.Z, Bell, S.G, Bruning, J. | | Deposit date: | 2020-08-27 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.655 Å) | | Cite: | Enabling Aromatic Hydroxylation in a Cytochrome P450 Monooxygenase Enzyme through Protein Engineering.
Chemistry, 28, 2022
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7KVS
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVJ
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVQ
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVI
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVN
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVH
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.791 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVK
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVM
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVO
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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7KVP
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2020-11-28 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
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