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8SS0	Human sterol 14 alpha-demethylase (CYP51) in complex with the reaction intermediate 14 alpha-aldehyde dihydrolanosterol Descriptor: 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE Authors: Hargrove, T.Y, Wawrzak, Z, Guengerich, F.P, Lepesheva, G.I. Deposit date: 2023-05-08 Release date: 2024-01-17 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Oxygen-18 Labeling Reveals a Mixed Fe-O Mechanism in the Last Step of Cytochrome P450 51 Sterol 14 alpha-Demethylation. Angew.Chem.Int.Ed.Engl., 63, 2024
8SWL	Substrate free structure of cytochrome P450 CYP105Q4 from mycobacterium marinum Descriptor: Cytochrome P450 105Q4 Cyp105Q4, PROTOPORPHYRIN IX CONTAINING FE, TRIETHYLENE GLYCOL Authors: Mohamed, H.A, Bruning, J.B, Bell, S.G. Deposit date: 2023-05-19 Release date: 2024-03-27 Last modified: 2024-04-17 Method: X-RAY DIFFRACTION (3.06 Å) Cite: Structural determination and characterisation of the CYP105Q4 cytochrome P450 enzyme from Mycobacterium marinum. Arch.Biochem.Biophys., 754, 2024
8TAW	The crystal structure of T252E CYP199A4 bound to 4-(pyridin-2-yl)benzoic acid Descriptor: 4-(pyridin-2-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Podgorski, M.N, Bell, S.G. Deposit date: 2023-06-28 Release date: 2023-10-25 Method: X-RAY DIFFRACTION (1.73 Å) Cite: Characterisation of the heme aqua-ligand coordination environment in an engineered peroxygenase cytochrome P450 variant. J.Inorg.Biochem., 249, 2023
8TNK	The crystal structure of the T252E mutant of CYP199A4 bound to 4-benzylbenzoic acid Descriptor: 4-benzylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Podgorski, M.N, Bell, S.G. Deposit date: 2023-08-02 Release date: 2023-10-25 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Characterisation of the heme aqua-ligand coordination environment in an engineered peroxygenase cytochrome P450 variant. J.Inorg.Biochem., 249, 2023
8TAY	The crystal structure of T252E CYP199A4 bound to 4-(thiophen-3-yl)benzoic acid Descriptor: 4-(thiophen-3-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Podgorski, M.N, Bell, S.G. Deposit date: 2023-06-28 Release date: 2023-10-25 Method: X-RAY DIFFRACTION (2.021 Å) Cite: Characterisation of the heme aqua-ligand coordination environment in an engineered peroxygenase cytochrome P450 variant. J.Inorg.Biochem., 249, 2023
8TDQ	SFX-XFEL structure of CYP121 cocrystallized with substrate cYY Descriptor: (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... Authors: Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. Deposit date: 2023-07-04 Release date: 2023-11-22 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.65 Å) Cite: In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
8TDP	Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds Descriptor: (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, HYDROGEN PEROXIDE, Mycocyclosin synthase, ... Authors: Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. Deposit date: 2023-07-04 Release date: 2023-11-22 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (1.85 Å) Cite: In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
8U3N	Structure of P450Blt from Micromonospora sp. MW-13 Descriptor: Cytochrome P450-SU1, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... Authors: Hansen, M.H, Cryle, M.J, Zhao, Y. Deposit date: 2023-09-08 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis Acs Catalysis, 2024
8U2M	Structure of P450Blt from Micromonospora sp. MW-13 in Complex with Biarylitide Descriptor: 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ACETATE ION, Cytochrome P450-SU1, ... Authors: Hansen, M.H, Cryle, M.J. Deposit date: 2023-09-06 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis Acs Catalysis, 2024
8UKZ	Structure of P450Blt from Micromonospora sp. MW-13 with E238A Mutation Descriptor: ACETATE ION, Cytochrome P450-SU1, DI(HYDROXYETHYL)ETHER, ... Authors: Hansen, M.H, Cryle, M.J. Deposit date: 2023-10-15 Release date: 2024-01-10 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis Acs Catalysis, 2024
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
7CX6	Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-(+)-1-Phenylethylamine Descriptor: (1R)-1-phenylethanamine, (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, ... 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 (1.69 Å) Cite: Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-(+)-1-Phenylethylamine at 1.69 Angstrom Resolution To Be Published
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
7CON	Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with n-Propylamine Descriptor: (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid, 3-AMINOPROPANE, Bifunctional cytochrome P450/NADPH--P450 reductase, ... Authors: Stanfield, J.K, Sugimoto, H, Shoji, O. Deposit date: 2020-08-04 Release date: 2021-09-15 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.46 Å) Cite: Structure of the CYP102A1 Haem Domain with N-{2-[4-(trifluoromethoxy)phenoxy]}acetoyl-L-phenylalanine in complex with n-propylamine at 1.46 Angstrom Resolution To Be Published
7CKN	Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with Isopropylamine Descriptor: (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... Authors: Stanfield, J.K, Sugimoto, H, Shoji, O. Deposit date: 2020-07-17 Release date: 2021-09-15 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with Isopropylamine at 1.55 Angstrom Resolution To Be Published
7COO	Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with Cyclohexylamine Descriptor: (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, CYCLOHEXYLAMMONIUM ION, ... Authors: Stanfield, J.K, Sugimoto, H, Shoji, O. Deposit date: 2020-08-04 Release date: 2021-09-15 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.49 Å) Cite: Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with Cyclohexylamine at 1.49 Angstrom Resolution To Be Published
7CP8	Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Indanylamine Descriptor: (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... Authors: Stanfield, J.K, Sugimoto, H, Shoji, O. Deposit date: 2020-08-06 Release date: 2021-09-15 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.68 Å) Cite: Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Indanylamine at 1.68 Angstrom Resolution To Be Published
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
1W0E	Crystal structure of human cytochrome P450 3A4 Descriptor: CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE Authors: Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H. Deposit date: 2004-06-03 Release date: 2004-07-22 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone Science, 305, 2004
7DLS	Cytochrome P450 (CYP105D18) complex with papaverine Descriptor: 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, Cytochrome P450 hydroxylase, PROTOPORPHYRIN IX CONTAINING FE Authors: Do, H, Lee, J.H. Deposit date: 2020-11-30 Release date: 2021-07-14 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.06 Å) Cite: Characterization of high-H 2 O 2 -tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation. Iucrj, 8, 2021
7DI3	Cytochrome P450 (CYP105D18) W.T. Descriptor: Cytochrome P450 hydroxylase, PROTOPORPHYRIN IX CONTAINING FE Authors: Do, H, Lee, J.H. Deposit date: 2020-11-18 Release date: 2021-07-14 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.69 Å) Cite: Characterization of high-H 2 O 2 -tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation. Iucrj, 8, 2021
7CZI	Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine Descriptor: (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... Authors: Stanfield, J.K, Sugimoto, H, Shoji, O. Deposit date: 2020-09-08 Release date: 2021-09-08 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.64 Å) Cite: Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine at 1.64 Angstrom Resolution To Be Published
7D1F	Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Methylamine Descriptor: (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... Authors: Stanfield, J.K, Sugimoto, H, Shoji, O. Deposit date: 2020-09-14 Release date: 2021-09-15 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Methylamine at 1.45 Angstrom Resolution To Be Published
7D0T	Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Indanylamine Descriptor: (1~{S})-2,3-dihydro-1~{H}-inden-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: 2020-09-11 Release date: 2021-09-15 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.74 Å) Cite: Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Indanylamine at 1.74 Angstrom Resolution To Be Published
7D0U	Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Ethylamine Descriptor: (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, ETHANAMINE, ... Authors: Stanfield, J.K, Sugimoto, H, Shoji, O. Deposit date: 2020-09-11 Release date: 2021-09-15 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.68 Å) Cite: Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Ethylamine at 1.68 Angstrom Resolution To Be Published

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