4HGG
 
 | | Crystal structure of P450 BM3 5F5R heme domain variant complexed with styrene | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450/NADPH-P450 reductase, GLYCEROL, ... | | Authors: | Shehzad, A, Panneerselvam, S, Bocola, M, Mueller-Dieckmann, J, Wilmanns, M, Schwaneberg, U. | | Deposit date: | 2012-10-08 | | Release date: | 2013-05-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | P450 BM3 crystal structures reveal the role of the charged surface residue Lys/Arg184 in inversion of enantioselective styrene epoxidation.
Chem.Commun.(Camb.), 49, 2013
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5UCW
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6H1O
 | | Structure of the BM3 heme domain in complex with voriconazole | | Descriptor: | 1,2-ETHANEDIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Jeffreys, L.N, Munro, A.W.M, Leys, D. | | Deposit date: | 2018-07-12 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.734 Å) | | Cite: | Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Sci Rep, 9, 2019
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1ZOA
 | | Crystal Structure Of A328V Mutant Of The Heme Domain Of P450Bm-3 With N-Palmitoylglycine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450:NADPH-P450 reductase, GLYCEROL, ... | | Authors: | Hegda, A, Chen, B, Haines, D.C, Bondlela, M, Mullin, D, Graham, S.E, Tomchick, D.R, Machius, M, Peterson, J.A. | | Deposit date: | 2005-05-12 | | Release date: | 2006-08-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | A single active-site mutation of P450BM-3 dramatically enhances substrate binding and rate of product formation.
Biochemistry, 50, 2011
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6L1B
 | | Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-09-28 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
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7D0T
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7YD9
 | | Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine,methylbenzene and hydroxylamine | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-04 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6JVC
 | | Structure of the Cobalt Protoporphyrin 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, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | Authors: | Stanfield, J.K, Matsumoto, A, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | | Deposit date: | 2019-04-16 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 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
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8HOU
 | | Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Im-N-C4-Phe-Phe | | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, Im-N-C4-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: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7W9J
 | | Crystal Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 (P450BM3) Heme Domain with N-Dodecanoyl-L-Homoserine Lactone | | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, N-[(3S)-2-oxooxolan-3-yl]dodecanamide, ... | | Authors: | Karasawa, M, Stanfield, J.K, Kasai, C, Sugimoto, H, Shoji, O. | | Deposit date: | 2021-12-09 | | Release date: | 2022-12-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 (P450BM3) Heme Domain with N-Dodecanoyl-L-Homoserine Lactone
To Be Published
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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
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7YDE
 | | Crystal structure of the P450 BM3 heme domain mutant F87T/T268V/I263V 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: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-04 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.789 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7YJH
 | | Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-20 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.792 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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1YQP
 | | T268N mutant cytochrome domain of flavocytochrome P450 BM3 | | Descriptor: | Bifunctional P-450:NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Clark, J.P, Miles, C.S, Mowat, C.G, Walkinshaw, M.D, Reid, G.A, Daff, S.N, Chapman, S.K. | | Deposit date: | 2005-02-02 | | Release date: | 2006-01-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The role of Thr268 and Phe393 in cytochrome P450 BM3.
J.Inorg.Biochem., 100, 2006
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4DTW
 | | cytochrome P450 BM3h-8C8 MRI sensor bound to serotonin | | Descriptor: | Cytochrome P450 BM3 variant 8C8, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Brustad, E.M, Lelyveld, V.S, Snow, C.D, Crook, N, Martinez, F.M, Scholl, T.J, Jasanoff, A, Arnold, F.H. | | Deposit date: | 2012-02-21 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
J.Mol.Biol., 422, 2012
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4DUF
 | | cytochrome P450 BM3h-2G9 MRI sensor bound to serotonin | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SEROTONIN, cytochrome P450 BM3 variant 2G9 | | Authors: | Brustad, E.M, Lelyveld, V.S, Snow, C.D, Crook, N, Martinez, F.M, Scholl, T.J, Jasanoff, A, Arnold, F.H. | | Deposit date: | 2012-02-21 | | Release date: | 2012-06-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided directed evolution of highly selective p450-based magnetic resonance imaging sensors for dopamine and serotonin.
J.Mol.Biol., 422, 2012
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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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3WSP
 | | Crystal Structure of P450BM3 with N-perfluorononanoyl-L-tryptophan | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, DIMETHYL SULFOXIDE, N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan, ... | | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2014-03-20 | | Release date: | 2014-11-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Activation of Wild-type Cytochrome P450BM3 by the Next Generation of Decoy Molecules: Enhanced Hydroxylation of Gaseous Alkanes and Crystallographic Evidence.
ACS CATALYSIS, 5, 2015
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3KX3
 | | Crystal structure of Bacillus megaterium BM3 heme domain mutant L86E | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, N-PALMITOYLGLYCINE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Girvan, H.M, Levy, C.W, Leys, D, Munro, A.W. | | Deposit date: | 2009-12-02 | | Release date: | 2010-05-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.803 Å) | | Cite: | Glutamate-haem ester bond formation is disfavoured in flavocytochrome P450 BM3: characterization of glutamate substitution mutants at the haem site of P450 BM3.
Biochem.J., 427, 2010
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8JC3
 | | Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-N-C4-Phe and hydroxylamine | | Descriptor: | 4-(pyridin-4-ylamino)butanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | Deposit date: | 2023-05-10 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | C(sp3)-H hydroxylation of Broad-Spectrum Alkanes Catalyzed by an Artificial P450 Peroxygenase Driven by omega-Pyridyl Fatty Acyl Amino Acids.
Mol Catal, 550, 2023
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8HOS
 | | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Phe(4NO2)-Tyr | | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, Im-C6-Phe(4NO2)-Tyr, 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: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Anchoring a Structurally Editable Proximal Cofactor-like Module to Construct an Artificial Dual-center Peroxygenase.
Angew.Chem.Int.Ed.Engl., 62, 2023
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4KF2
 | | Structure of the P4509 BM3 A82F F87V heme domain | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leys, D. | | Deposit date: | 2013-04-26 | | Release date: | 2013-07-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Key Mutations Alter the Cytochrome P450 BM3 Conformational Landscape and Remove Inherent Substrate Bias.
J.Biol.Chem., 288, 2013
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7Y9J
 | | Crystal structure of P450 BM3-TMK from Bacillus megaterium in complex with 5-nitro-1,2-benzisoxazole | | Descriptor: | 5-nitro-1,2-benzoxazole, Bifunctional cytochrome P450/NADPH--P450 reductase, 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: | 2022-06-24 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Engineering of a P450-based Kemp eliminase with a new mechanism
Chinese J Catal, 47, 2023
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4O4P
 | | Structure of P450 BM3 A82F F87V in complex with S-omeprazol | | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leys, D. | | Deposit date: | 2013-12-19 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Human P450-like oxidation of diverse proton pump inhibitor drugs by 'gatekeeper' mutants of flavocytochrome P450 BM3.
Biochem.J., 460, 2014
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6L1A
 | | Crystal Structure of P450BM3 with N-enanthoyl-L-prolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-09-28 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
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