7N3L
 
 | | Co-complex CYP46A1 with 0420 (compound 6) | | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | | Authors: | Lane, W, Yano, J. | | Deposit date: | 2021-06-01 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
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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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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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7NQN
 | | Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(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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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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7OQ6
 | | Crystal structure of cytochrome P450 Sas16 from Streptomyces asterosporus | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, THIOCYANATE ION | | Authors: | Zhang, L, Zhang, S, Bechthold, A, Einsle, O. | | Deposit date: | 2021-06-02 | | Release date: | 2022-06-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | P450-mediated dehydrotyrosine formation during WS9326 biosynthesis proceeds via dehydrogenation of a specific acylated dipeptide substrate.
Acta Pharm Sin B, 13, 2023
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7OW9
 | | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with Cyclo-L-leucyl-L-leucine | | Descriptor: | (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione, CYPX, NITRATE ION, ... | | Authors: | Snee, M, Levy, C, Leys, D, Katariya, M, Munro, A.W. | | Deposit date: | 2021-06-17 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with Cyclo-L-leucyl-L-leucine
To Be Published
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8C9I
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8CPP
 | | CRYSTAL STRUCTURES OF CYTOCHROME P450-CAM COMPLEXED WITH CAMPHANE, THIOCAMPHOR, AND ADAMANTANE: FACTORS CONTROLLING P450 SUBSTRATE HYDROXYLATION | | Descriptor: | CYTOCHROME P450CAM, PROTOPORPHYRIN IX CONTAINING FE, THIOCAMPHOR | | Authors: | Raag, R, Poulos, T.L. | | Deposit date: | 1990-05-18 | | Release date: | 1991-07-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation.
Biochemistry, 30, 1991
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8D39
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8D1C
 | | Crystal structure of T252E-CYP199A4 in complex with 4-(Trifluoromethoxy)benzoic acid | | Descriptor: | 4-(trifluoromethoxy)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Lee, J.H.Z, Bruning, J.B, Bell, S.G. | | Deposit date: | 2022-05-27 | | Release date: | 2023-03-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Selective Oxidations Using a Cytochrome P450 Enzyme Variant Driven with Surrogate Oxygen Donors and Light.
Chemistry, 28, 2022
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8CKN
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8DL4
 | | S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR | | Descriptor: | 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide, Lanosterol 14-alpha demethylase, PENTAETHYLENE GLYCOL, ... | | Authors: | Ruma, Y.N, Keniya, M.V, Tyndall, J.D, Monk, B.C. | | Deposit date: | 2022-07-06 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR
To Be Published
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8DSG
 | | P411-PFA carbene transferase | | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome P450-BM3 variant P411-PFA, ... | | Authors: | Maggiolo, A.O, Porter, N.J, Zhang, J, Arnold, F.H. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Chemodivergent C(sp3)-H and C(sp2)-H cyanomethylation using engineered carbene transferases
Nat Catal, 6, 2023
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8D8P
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8DYC
 | | Human CYP3A4 bound to a substrate | | Descriptor: | 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-08-04 | | Release date: | 2022-10-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of CYP3A4 Complexed with Fluorol Identifies the Substrate Access Channel as a High-Affinity Ligand Binding Site.
Int J Mol Sci, 23, 2022
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8E83
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8DYB
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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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6OOW
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6O5Y
 | | Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, Cytochrome P450 1A1, NITRATE ION, ... | | Authors: | Bart, A.G, Scott, E.E. | | Deposit date: | 2019-03-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Human Cytochrome P450 1A1 Adapts Active Site for Atypical Nonplanar Substrate.
Drug Metab.Dispos., 48, 2020
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6OOA
 | | Human CYP3A4 bound to a drug substrate | | Descriptor: | (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.52 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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6OOX
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6OO9
 | | Human CYP3A4 bound to a drug mibefradil | | Descriptor: | (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate, 1,2-ETHANEDIOL, Cytochrome P450 3A4, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-04-22 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 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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6PRR
 | | The crystal structure of 3-methylaminobenzoate-bound CYP199A4 | | Descriptor: | 3-(methylamino)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | | Deposit date: | 2019-07-11 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Investigation of the requirements for efficient and selective cytochrome P450 monooxygenase catalysis across different reactions.
J.Inorg.Biochem., 203, 2019
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