PDB: 1371 resultsInfo pagesStatus searchChemie searchBIRD

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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
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
8SO2	Human CYP3A4 bound to a substrate Descriptor: CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE Authors: Sevrioukova, I.F. Deposit date: 2023-04-28 Release date: 2023-08-02 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding. J.Biol.Chem., 299, 2023
8SO1	Human CYP3A4 bound to three caffeine molecules Descriptor: CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE Authors: Sevrioukova, I.F. Deposit date: 2023-04-28 Release date: 2023-08-02 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding. J.Biol.Chem., 299, 2023
8SPP	Crystal structure of a heme enzyme RufO in rufomycin biosynthesis Descriptor: Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE Authors: Wang, Y, Jordan, S, Li, B. Deposit date: 2023-05-03 Release date: 2023-08-23 Method: X-RAY DIFFRACTION (1.89 Å) Cite: Structural and spectroscopic characterization of RufO indicates a new biological role in rufomycin biosynthesis. J.Biol.Chem., 299, 2023
8SPD	Cytochrome P450 (CYP) 3A4 crystallized with clotrimazole Descriptor: 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE Authors: Hsu, M.H, Johnson, E.F. Deposit date: 2023-05-02 Release date: 2023-10-11 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4. Drug Metab.Dispos., 51, 2023
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
6OOW	The crystal structure of 4-ethylbenzoate bound to T252A mutant of CYP199A4 Descriptor: 4-ethylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Coleman, T, Bruning, J.B, Bell, S.G. Deposit date: 2019-04-23 Release date: 2020-04-29 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Structural investigation of the interplay between the substrate and the acid-alcohol pair of residues in cytochrome P450 enzymes To Be Published
8SPC	Crystal structure of the cytochrome P450 enzyme RufO Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Cytochrome P450, ... Authors: Dratch, B.D, Davis, K.M. Deposit date: 2023-05-02 Release date: 2023-12-13 Method: X-RAY DIFFRACTION (1.871 Å) Cite: Insights into Substrate Recognition by the Unusual Nitrating Enzyme RufO. Acs Chem.Biol., 18, 2023
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
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
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
6OOX	The crystal structure of 4-isopropylbenzoate bound to T252A mutant of CYP199A4 Descriptor: 4-propan-2-ylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Coleman, T, Bruning, J.B, Bell, S.G. Deposit date: 2019-04-23 Release date: 2020-04-29 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.774 Å) Cite: Structural investigation of the interplay between the substrate and the acid-alcohol pair of residues in cytochrome P450 enzymes To Be Published
8VFR	The crystal structure of 4-methylbenzoic acid-bound GALQE CYP199A4 after soaking in 10 mM H2O2 for 5 minutes Descriptor: 4-(hydroxymethyl)benzoic acid, 4-METHYLBENZOIC ACID, CHLORIDE ION, ... Authors: Podgorski, M.N, Bell, S.G. Deposit date: 2023-12-21 Release date: 2024-05-08 Method: X-RAY DIFFRACTION (2.018 Å) Cite: Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region Acs Catalysis, 2024
8VFP	The crystal structure of GALQE CYP199A4 bound to 4-methylbenzoic acid Descriptor: 4-METHYLBENZOIC ACID, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE Authors: Podgorski, M.N, Bell, S.G. Deposit date: 2023-12-21 Release date: 2024-05-08 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region Acs Catalysis, 2024
8VL0	The crystal structure of wild-type CYP199A4 bound to 4-(2-oxopropyl)benzoic acid Descriptor: 4-(2-oxopropyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Podgorski, M.N, Bell, S.G. Deposit date: 2024-01-11 Release date: 2024-05-08 Method: X-RAY DIFFRACTION (1.837 Å) Cite: The crystal structure of wild-type CYP199A4 bound to 4-(2-oxopropyl)benzoic acid To Be Published
8VKF	The crystal structure of wild-type CYP199A4 bound to 4-propionylbenzoic acid Descriptor: 4-propanoylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Podgorski, M.N, Bell, S.G. Deposit date: 2024-01-09 Release date: 2024-05-08 Method: X-RAY DIFFRACTION (1.7 Å) Cite: The crystal structure of wild-type CYP199A4 bound to 4-propionylbenzoic acid To Be Published
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
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
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

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