7RYA
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![BU of 7rya by Molmil](/molmil-images/mine/7rya) | S. CEREVISIAE CYP51 I471T MUTANT COMPLEXED WITH ITRACONAZOLE | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Graham, D.O, Wilson, R.K, Ruma, Y.N, Keniya, M.V, Tyndall, J.D, Monk, B.C. | Deposit date: | 2021-08-24 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Insights into the Azole Resistance of the Candida albicans Darlington Strain Using Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase as a Surrogate. J Fungi (Basel), 7, 2021
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7CVR
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![BU of 7cvr by Molmil](/molmil-images/mine/7cvr) | Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine | Descriptor: | (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine, (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | Authors: | Stanfield, J.K, Sugimoto, H, Shoji, O. | Deposit date: | 2020-08-26 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine at 1.60 Angstrom Resolution To Be Published
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7RYX
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![BU of 7ryx by Molmil](/molmil-images/mine/7ryx) | S. CEREVISIAE CYP51 COMPLEXED WITH VT-1129 | Descriptor: | (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ruma, Y.N, Sagatova, A, Keniya, M.V, Tyndall, J.D, Monk, B.C. | Deposit date: | 2021-08-26 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Characterisation of Candida parapsilosis CYP51 as a Drug Target Using Saccharomyces cerevisiae as Host. J Fungi, 8, 2022
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7CZI
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![BU of 7czi by Molmil](/molmil-images/mine/7czi) | |
7CX6
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![BU of 7cx6 by Molmil](/molmil-images/mine/7cx6) | |
7CX8
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![BU of 7cx8 by Molmil](/molmil-images/mine/7cx8) | Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Tetralylamine | Descriptor: | (1R)-1,2,3,4-tetrahydronaphthalen-1-amine, (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine, (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid, ... | Authors: | Stanfield, J.K, Sugimoto, H, Shoji, O. | Deposit date: | 2020-09-01 | Release date: | 2021-09-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Tetralylamine at 1.70 Angstrom Resolution To Be Published
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7D0T
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![BU of 7d0t by Molmil](/molmil-images/mine/7d0t) | |
7D0U
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![BU of 7d0u by Molmil](/molmil-images/mine/7d0u) | |
7D1F
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![BU of 7d1f by Molmil](/molmil-images/mine/7d1f) | |
7CKN
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![BU of 7ckn by Molmil](/molmil-images/mine/7ckn) | |
7COO
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![BU of 7coo by Molmil](/molmil-images/mine/7coo) | |
7CON
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![BU of 7con by Molmil](/molmil-images/mine/7con) | |
7CP8
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![BU of 7cp8 by Molmil](/molmil-images/mine/7cp8) | |
7RL2
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![BU of 7rl2 by Molmil](/molmil-images/mine/7rl2) | |
7AYX
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![BU of 7ayx by Molmil](/molmil-images/mine/7ayx) | |
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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7RTQ
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![BU of 7rtq by Molmil](/molmil-images/mine/7rtq) | Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide | Descriptor: | N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | Authors: | Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z. | Deposit date: | 2021-08-13 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Relaxed Substrate Requirements of Sterol 14 alpha-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition. J.Med.Chem., 64, 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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7E7F
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![BU of 7e7f by Molmil](/molmil-images/mine/7e7f) | Human CYP11B1 mutant in complex with metyrapone | Descriptor: | CHOLIC ACID, Cytochrome P450 11B1, mitochondrial, ... | Authors: | Mukai, K, Sugimoto, H, Reiko, S, Matsuura, T, Hishiki, T, Kagawa, N. | Deposit date: | 2021-02-26 | Release date: | 2022-01-05 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Spatially restricted substrate-binding site of cortisol-synthesizing CYP11B1 limits multiple hydroxylations and hinders aldosterone synthesis. Curr Res Struct Biol, 3, 2021
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7Q89
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![BU of 7q89 by Molmil](/molmil-images/mine/7q89) | OleP mutant G92W in complex with 6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | Deposit date: | 2021-11-10 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules, 12, 2021
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7Q6X
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![BU of 7q6x by Molmil](/molmil-images/mine/7q6x) | OleP mutant S240Y in complex with 6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | Deposit date: | 2021-11-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules, 12, 2021
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7Q6R
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![BU of 7q6r by Molmil](/molmil-images/mine/7q6r) | OleP mutant E89Y in complex with 6DEB | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | Deposit date: | 2021-11-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics. Biomolecules, 12, 2021
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7N14
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![BU of 7n14 by Molmil](/molmil-images/mine/7n14) | Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4 | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2021-05-26 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.537 Å) | Cite: | To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme. Inorg.Chem., 61, 2022
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7NQM
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![BU of 7nqm by Molmil](/molmil-images/mine/7nqm) | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQO
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![BU of 7nqo by Molmil](/molmil-images/mine/7nqo) | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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