4Y8W
 
 | | Crystal Structure of Human Cytochrome P450 21A2 Progesterone Complex | | Descriptor: | Cytochrome P450 21-hydroxylase, PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Pallan, P.S, Lei, L, Egli, M. | | Deposit date: | 2015-02-16 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Human Cytochrome P450 21A2, the Major Steroid 21-Hydroxylase: STRUCTURE OF THE ENZYMEPROGESTERONE SUBSTRATE COMPLEX AND RATE-LIMITING C-H BOND CLEAVAGE.
J.Biol.Chem., 290, 2015
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4ZV8
 | | Structure of CYP2B6 (Y226H/K262R) with additional mutation Y244W in complex with alpha-Pinene | | Descriptor: | (+)-alpha-Pinene, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | Authors: | Liu, J, Shah, M.B, Stout, C.D, Halpert, J.R. | | Deposit date: | 2015-05-18 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Coumarin Derivatives as Substrate Probes of Mammalian Cytochromes P450 2B4 and 2B6: Assessing the Importance of 7-Alkoxy Chain Length, Halogen Substitution, and Non-Active Site Mutations.
Biochemistry, 55, 2016
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4ZE1
 | | Saccharomyces cerevisiae CYP51 Y140F mutant complexed with posaconazole in the active site | | Descriptor: | Lanosterol 14-alpha demethylase, POSACONAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2015-04-20 | | Release date: | 2016-03-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase.
Sci Rep, 6, 2016
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4ZE2
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140H 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: | Sagatova, A, Keniya, M.V, Wilson, R, Monk, B.C, Tyndall, J.D.A. | | Deposit date: | 2015-04-20 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase.
Sci Rep, 6, 2016
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4Z5Q
 | | Crystal structure of the LnmZ cytochrome P450 hydroxylase from the leinamycin biosynthetic pathway of Streptomyces atroolivaceus S-140 at 1.8 A resolution | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CHLORIDE ION, Cytochrome P450 hydroxylase, ... | | Authors: | Ma, M, Lohman, J, Rudolf, J, Miller, M.D, Cao, H, Osipiuk, J, Joachimiak, A, Phillips Jr, G.N, Shen, B, Midwest Center for Structural Genomics (MCSG), Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2015-04-02 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Crystal structure of the LnmZ cytochrome P450 hydroxylase from the leinamycin biosynthetic pathway of Streptomyces atroolivaceus S-140
To be Published
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4ZF8
 | | Cytochrome P450 pentamutant from BM3 with bound Metyrapone | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, METYRAPONE, NICKEL (II) ION, ... | | Authors: | Rogers, W.E, Othman, T, Heidary, D.K, Huxford, T. | | Deposit date: | 2015-04-21 | | Release date: | 2016-07-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.766 Å) | | Cite: | Effect of Mutation and Substrate Binding on the Stability of Cytochrome P450BM3 Variants.
Biochemistry, 55, 2016
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5A5J
 | | Cytochrome 2C9 P450 inhibitor complex | | Descriptor: | CYTOCHROME P450 2C9, N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Skerratt, S.E, de Groot, M.J, Phillips, C. | | Deposit date: | 2015-06-18 | | Release date: | 2016-08-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of a Novel Binding Pocket for Cyp 2C9 Inhibitors: Crystallography, Pharmacophore Modelling and Inhibitor Sar.
To be Published
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6RQ5
 | | CYP121 in complex with 3,5-dimethyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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1T85
 | | Crystal Structure of the Ferrous CO-bound Cytochrome P450cam Mutant (L358P/C334A) | | Descriptor: | CAMPHOR, CARBON MONOXIDE, Cytochrome P450-cam, ... | | Authors: | Nagano, S, Tosha, T, Ishimori, K, Morishima, I, Poulos, T.L. | | Deposit date: | 2004-05-11 | | Release date: | 2004-06-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the cytochrome p450cam mutant that exhibits the same spectral perturbations induced by putidaredoxin binding.
J.Biol.Chem., 279, 2004
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8Q5J
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8QZE
 | | Heme-domain BM3 variant 21B3_F87V-A328F | | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, IMIDAZOLE, ... | | Authors: | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | | Deposit date: | 2023-10-27 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
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8QZF
 | | Heme-domain BM3 mutant T268E | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | | Deposit date: | 2023-10-27 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
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6RQE
 | | CYP121 in complex with 3-acetylene dicyclotyrosine | | Descriptor: | 3-acetylene dicyclotyrosine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure-Activity Relationships ofcyclo(l-Tyrosyl-l-tyrosine) Derivatives Binding toMycobacterium tuberculosisCYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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1R9O
 | | Crystal Structure of P4502C9 with Flurbiprofen bound | | Descriptor: | Cytochrome P450 2C9, FLURBIPROFEN, GLYCEROL, ... | | Authors: | Wester, M.R, Yano, J.K, Schoch, G.A, Griffin, K.J, Stout, C.D, Johnson, E.F. | | Deposit date: | 2003-10-30 | | Release date: | 2004-06-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Structure of Human Cytochrome P450 2C9 Complexed with Flurbiprofen at 2.0 A Resolution
J.Biol.Chem., 279, 2004
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6RQ8
 | | CYP121 in complex with 3-iodo dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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6RQ9
 | | CYP121 in complex with O-methyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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1RF9
 | | Crystal structure of cytochrome P450-cam with a fluorescent probe D-4-AD (Adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-butyl-amide) | | Descriptor: | 1,2-ETHANEDIOL, ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE, Cytochrome P450-cam, ... | | Authors: | Hays, A.-M.A, Dunn, A.R, Gray, H.B, Stout, C.D, Goodin, D.B. | | Deposit date: | 2003-11-07 | | Release date: | 2004-11-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Conformational States of Cytochrome P450cam Revealed by Trapping of synthetic Molecular Wires
J.Mol.Biol., 344, 2004
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8Q6X
 | | Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Freytag, J, Mueller, J.M, Stehle, T, Zocher, G. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
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8Q6Y
 | | Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae in complex with cYY and Hypoxanthine | | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, 1,2-ETHANEDIOL, Cytochrome P450, ... | | Authors: | Freytag, J, Mueller, J.M, Stehle, T, Zocher, G. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
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8QRD
 | | OleP in complex with testosterone in high salt crystallization conditions | | Descriptor: | Cytochrome P-450, FORMIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Fata, F, Costanzo, A, Freda, I, Gugole, E, Bulfaro, G, Barbizzi, L, Di Renzo, M, Savino, C, Vallone, B, Montemiglio, L.C. | | Deposit date: | 2023-10-06 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | OleP in complex with testosterone in high salt crystallization conditions
To Be Published
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6RQ6
 | | CYP121 in complex with 3-fluoro dicyclotyrosine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-fluoro dicyclotyrosine, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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8SG5
 | | Cytochrome P450 (CYP) 3A5 crystallized with clotrimazole | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A5, DODECYL NONA ETHYLENE GLYCOL ETHER, ... | | Authors: | Hsu, M.H, Johnson, E.F. | | Deposit date: | 2023-04-11 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4.
Drug Metab.Dispos., 51, 2023
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7KCS
 | | The crystal structure of 4-vinylbenzoate-bound wild-type CYP199A4 | | Descriptor: | 4-ethenylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Coleman, T, Bruning, J.B, Bell, S.G. | | Deposit date: | 2020-10-07 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | Understanding the Mechanistic Requirements for Efficient and Stereoselective Alkene Epoxidation by a Cytochrome P450 Enzyme
Acs Catalysis, 11, 2021
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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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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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