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7Y9M	Crystal structure of P450 BM3-2F from Bacillus megaterium Descriptor: Bifunctional cytochrome P450/NADPH--P450 reductase, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE Authors: Wang, Q, Zhang, L.L, Liu, W.D, Huang, J.-W, Yang, Y, Chen, C.-C, Guo, R.-T. Deposit date: 2022-06-25 Release date: 2023-07-12 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.16 Å) Cite: Crystal structure of P450 BM3-2F from Bacillus megaterium to be published
7Y9L	Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile Descriptor: 5-nitro-2-oxidanyl-benzenecarbonitrile, Bifunctional cytochrome P450/NADPH--P450 reductase, NICKEL (II) ION, ... Authors: Wang, Q, Zhang, L.L, Liu, W.D, Huang, J.-W, Yang, Y, Chen, C.-C, Guo, R.-T. Deposit date: 2022-06-25 Release date: 2023-07-12 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile to be published
7CL8	Testosterone-bound structure of CYP154C2 from Streptomyces avermitilis in an closed conformation Descriptor: Cytochrome P450 hydroxylase, DI(HYDROXYETHYL)ETHER, PROTOPORPHYRIN IX CONTAINING FE, ... Authors: Xu, L.H, Fushinobu, S. Deposit date: 2020-07-20 Release date: 2021-07-21 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.42 Å) Cite: Improved 2 alpha-Hydroxylation Efficiency of Steroids by CYP154C2 Using Structure-Guided Rational Design. Appl.Environ.Microbiol., 89, 2023
5W0C	Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex Descriptor: Cytochrome P450 2C9, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... Authors: Johnson, E.F, Hsu, M.-H. Deposit date: 2017-05-30 Release date: 2017-09-13 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.001 Å) Cite: Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes. Angew. Chem. Int. Ed. Engl., 56, 2017
7XZK	Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine Descriptor: (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE Authors: Shoji, O, Yonemura, K. Deposit date: 2022-06-02 Release date: 2023-06-07 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-pipecolyl-L-phenylalanine To Be Published
7YJD	Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine Descriptor: (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... Authors: Jiang, Y, Dong, S, Feng, Y, Cong, Z. Deposit date: 2022-07-19 Release date: 2023-07-26 Last modified: 2024-05-29 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine To Be Published
3CV9	Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R73A/R84A mutant) in complex with 1alpha,25-dihydroxyvitamin D3 Descriptor: 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Cytochrome P450-SU1, PROTOPORPHYRIN IX CONTAINING FE Authors: Hayashi, K, Sugimoto, H, Shinkyo, R, Yamada, M, Ikeda, S, Ikushiro, S, Kamakura, M, Shiro, Y, Sakaki, T. Deposit date: 2008-04-18 Release date: 2008-11-04 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Structure-based design of a highly active vitamin D hydroxylase from Streptomyces griseolus CYP105A1 Biochemistry, 47, 2008
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
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
3ZKP	Structure of a mutant of P450 EryK in complex with erythromycin B. Descriptor: ERYTHROMYCIN C-12 HYDROXYLASE, Erythromycin B, PROTOPORPHYRIN IX CONTAINING FE Authors: Montemiglio, L.C, Vallone, B, Savino, C. Deposit date: 2013-01-24 Release date: 2013-05-01 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2 Å) Cite: Redirecting P450 Eryk Specificity by Rational Site-Directed Mutagenesis. Biochemistry, 52, 2013
6J84	Crystal structure of TleB with hydroxyl analog Descriptor: (2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE Authors: Nakamura, H, Mori, T, Abe, I. Deposit date: 2019-01-18 Release date: 2019-08-07 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2 Å) Cite: Molecular basis for the P450-catalyzed C-N bond formation in indolactam biosynthesis. Nat.Chem.Biol., 15, 2019
8HOT	Crystal structure of the P450 BM3 heme domain mutant F87A in complex with NH2-C7-Phe-Phe Descriptor: Bifunctional cytochrome P450/NADPH--P450 reductase, NH2-C7-Phe-Phe, PROTOPORPHYRIN IX CONTAINING FE Authors: Jiang, Y, Dong, S, Feng, Y, Cong, Z. Deposit date: 2022-12-10 Release date: 2023-12-13 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.96 Å) Cite: Crystal structure of the P450 BM3 heme domain mutant F87A in complex with NH2-C7-Phe-Phe To Be Published
8HOO	Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Tyr-Nap Descriptor: Bifunctional cytochrome P450/NADPH--P450 reductase, Im-C6-Tyr-Nap, PROTOPORPHYRIN IX CONTAINING FE Authors: Jiang, Y, Dong, S, Feng, Y, Cong, Z. Deposit date: 2022-12-10 Release date: 2023-12-13 Method: X-RAY DIFFRACTION (1.86 Å) Cite: Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Tyr-Nap To Be Published
6K24	Structure of the Rhodium Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan Descriptor: (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... Authors: Stanfield, J.K, Matsumoto, A, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. Deposit date: 2019-05-13 Release date: 2020-03-18 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain. Angew.Chem.Int.Ed.Engl., 59, 2020
5EX8	Structure of P450 StaF from glycopeptide antibiotic A47934 biosynthesis; ethylene glycol cryo Descriptor: 1,2-ETHANEDIOL, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE Authors: Cryle, M.J, Ulrich, V. Deposit date: 2015-11-23 Release date: 2017-01-11 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Biochemical and structural characterisation of the second oxidative crosslinking step during the biosynthesis of the glycopeptide antibiotic A47934. Beilstein J Org Chem, 12, 2016
6XA2	Structure of the tirandamycin C-bound P450 monooxygenase TamI Descriptor: (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione, PROTOPORPHYRIN IX CONTAINING FE, TamI Authors: Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H. Deposit date: 2020-06-03 Release date: 2021-06-09 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.64 Å) Cite: Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway. Acs Catalysis, 10, 2020
6XA3	Structure of the ligand free P450 monooxygenase TamI Descriptor: PROTOPORPHYRIN IX CONTAINING FE, TamI Authors: Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H. Deposit date: 2020-06-03 Release date: 2021-06-23 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.96 Å) Cite: Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway. Acs Catalysis, 10, 2020
7WDI	Crystal structure of the P450 BM3 heme domain mutant F87K in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine Descriptor: (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... Authors: Jiang, Y, Dong, S, Feng, Y, Cong, Z. Deposit date: 2021-12-21 Release date: 2022-12-28 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine To Be Published
7WDD	Crystal structure of the P450 BM3 heme domain mutant F87K in complex with N-imidazolyl-hexanoyl-L-phenylalanine, styrene and hydroxylamine Descriptor: (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... Authors: Jiang, Y, Dong, S, Feng, Y, Cong, Z. Deposit date: 2021-12-21 Release date: 2022-12-28 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.21 Å) Cite: Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine To Be Published
7WDE	Crystal structure of the P450 BM3 heme domain mutant F87L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, styrene and hydroxylamine Descriptor: (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... Authors: Jiang, Y, Dong, S, Feng, Y, Cong, Z. Deposit date: 2021-12-21 Release date: 2022-12-28 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.11 Å) Cite: Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine To Be Published
3R9B	Crystal structure of Mycobacterium smegmatis CYP164A2 in ligand free state Descriptor: 1,2-ETHANEDIOL, CYTOCHROME P450 164A2, DODECANE, ... Authors: Agnew, C.R.J, Warrilow, A.G.S, Kelly, S.L, Brady, R.L. Deposit date: 2011-03-25 Release date: 2012-04-04 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.89 Å) Cite: An enlarged, adaptable active site in CYP164 family P450 enzymes, the sole P450 in Mycobacterium leprae. Antimicrob.Agents Chemother., 56, 2012
3R9C	Crystal structure of Mycobacterium smegmatis CYP164A2 with Econazole bound Descriptor: 1,2-ETHANEDIOL, 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, Cytochrome P450 164A2, ... Authors: Agnew, C.R.J, Kelly, S.L, Brady, R.L. Deposit date: 2011-03-25 Release date: 2012-03-28 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.14 Å) Cite: An enlarged, adaptable active site in CYP164 family P450 enzymes, the sole P450 in Mycobacterium leprae. Antimicrob.Agents Chemother., 56, 2012
7UOR	Crystal structure of cytochrome P450 enzyme CYP119 in complex with methyliridium(III) mesoporphyrin. Descriptor: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cytochrome, NICKEL (II) ION, ... Authors: Pereira, J.H, Bloomer, B.J, Hartwig, J.F, Adams, P.D. Deposit date: 2022-04-13 Release date: 2023-02-22 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (3.16 Å) Cite: Mechanistic and structural characterization of an iridium-containing cytochrome reveals kinetically relevant cofactor dynamics Nat Catal, 6, 2023
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
7KVJ	Human CYP3A4 bound to an inhibitor Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate Authors: Sevrioukova, I. Deposit date: 2020-11-28 Release date: 2021-01-20 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.65 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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