5D3U
 
 | | Crystal structure of the 5-selective H176F mutant of Cytochrome TxtE | | Descriptor: | CHLORIDE ION, GLYCEROL, P450-like protein, ... | | Authors: | Cahn, J.K.B, Dodani, S.C, Arnold, F.H. | | Deposit date: | 2015-08-06 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of a regioselectivity switch in nitrating P450s guided by molecular dynamics simulations and Markov models.
Nat.Chem., 8, 2016
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5CPP
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5DE9
 | | The role of Ile87 of CYP158A2 in oxidative coupling reaction | | Descriptor: | Biflaviolin synthase CYP158A2, PROTOPORPHYRIN IX CONTAINING FE, SPERMINE | | Authors: | Zhao, B. | | Deposit date: | 2015-08-25 | | Release date: | 2015-09-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | The role of Ile87 of CYP158A2 in oxidative coupling reaction.
Arch. Biochem. Biophys., 518, 2012
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5UFG
 | | Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide | | Descriptor: | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | | Authors: | Shah, M.B, Halpert, J.R. | | Deposit date: | 2017-01-04 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.
ACS Chem. Biol., 12, 2017
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5EAG
 | | Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor Prochloraz | | Descriptor: | Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE, Prochloraz | | Authors: | Tyndall, J.D.A, Sabherwal, M, Sagatova, A.A, Keniya, M.V, Wilson, R.K, Woods, M.V, Monk, B.C. | | Deposit date: | 2015-10-16 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and Functional Elucidation of Yeast Lanosterol 14 alpha-Demethylase in Complex with Agrochemical Antifungals.
PLoS ONE, 11, 2016
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5EAD
 | | Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor S-desthio-prothioconazole | | Descriptor: | (2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tyndall, J.D.A, Sabherwal, M, Sagatova, A.A, Keniya, M.V, Wilson, R.K, Woods, M.V, Monk, B.C. | | Deposit date: | 2015-10-16 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Functional Elucidation of Yeast Lanosterol 14 alpha-Demethylase in Complex with Agrochemical Antifungals.
PLoS ONE, 11, 2016
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5A1R
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5B2X
 | | Crystal Structure of P450BM3 mutant with N-perfluoroheptanoyl-L-tryptophan | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2016-02-03 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of P450BM3 with decoy molecules
to be published
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5VEU
 | | Human Cytochrome P450 3A5 (CYP3A5) | | Descriptor: | Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE, RITONAVIR | | Authors: | Hsu, M.-H, Johnson, E.F. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | The X-Ray Crystal Structure of the Human Mono-Oxygenase Cytochrome P450 3A5-Ritonavir Complex Reveals Active Site Differences between P450s 3A4 and 3A5.
Mol. Pharmacol., 93, 2018
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5EAH
 | | Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor Difenoconazole | | Descriptor: | 1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole, 1-[[(2~{R},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole, 1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole, ... | | Authors: | Tyndall, J.D.A, Sabherwal, M, Keniya, M.V, Wilson, R.K, Woods, M.V, Monk, B.C. | | Deposit date: | 2015-10-16 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.541 Å) | | Cite: | Structural and Functional Elucidation of Yeast Lanosterol 14 alpha-Demethylase in Complex with Agrochemical Antifungals.
PLoS ONE, 11, 2016
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5DQN
 | | Polyethylene 600-bound form of P450 CYP125A3 mutant from Myobacterium Smegmatis - W83Y | | Descriptor: | CITRIC ACID, Cytochrome P450 CYP125, PENTAETHYLENE GLYCOL, ... | | Authors: | Ortiz de Montellano, P.J, Frank, D.J, Waddling, C.A. | | Deposit date: | 2015-09-15 | | Release date: | 2015-11-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.262 Å) | | Cite: | Cytochrome P450 125A4, the Third Cholesterol C-26 Hydroxylase from Mycobacterium smegmatis.
Biochemistry, 54, 2015
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5B2V
 | | Crystal Structure of P450BM3 with N-perfluorohexanoyl-L-tryptophan | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2016-02-03 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of P450BM3 with decoy molecules
to be published
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5B2Y
 | | Crystal Structure of P450BM3 with N-perfluorodecanoyl-L-tryptophan | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecakis(fluoranyl)decanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2016-02-07 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal Structure of P450BM3 with decoy molecules
to be published
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5VCG
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5B2U
 | | Crystal Structure of P450BM3 with N-perfluorohexanoyl -L-tryptophan | | Descriptor: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Cong, Z, Shoji, O, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2016-02-03 | | Release date: | 2017-02-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of P450BM3 with decoy molecules
to be published
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5E78
 | | Crystal structure of P450 BM3 heme domain variant complexed with Co(III)Sep | | Descriptor: | 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane, Bifunctional P-450/NADPH-P450 reductase, CHLORIDE ION, ... | | Authors: | Panneerselvm, S, Shehzad, A, Bocola, M, Mueller-Dieckmann, J, Schwaneberg, U. | | Deposit date: | 2015-10-12 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic insights into a cobalt (III) sepulchrate based alternative cofactor system of P450 BM3 monooxygenase.
Biochim. Biophys. Acta, 1866, 2018
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5EAE
 | | Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor R-desthio-prothioconazole | | Descriptor: | (2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Tyndall, J.D.A, Sabherwal, M, Sagatova, A.A, Keniya, M.V, Wilson, R.K, Woods, M.V, Monk, B.C. | | Deposit date: | 2015-10-16 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural and Functional Elucidation of Yeast Lanosterol 14 alpha-Demethylase in Complex with Agrochemical Antifungals.
PLoS ONE, 11, 2016
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5DYP
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5TL8
 | | Naegleria fowleri CYP51-posaconazole complex | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, POSACONAZOLE, ... | | Authors: | Podust, L.M, Jennings, G, Calvet-Alvarez, C, Debnath, A. | | Deposit date: | 2016-10-10 | | Release date: | 2017-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structure of the Naegleria fowleri CYP51 at 1.7 Angstroms resolution
To be published
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5E0E
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5E9Z
 | | Cytochrome P450 BM3 mutant M11 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Bifunctional cytochrome P450/NADPH--P450 reductase, FE (II) ION, ... | | Authors: | Capoferri, L, Leth, R, ter Haar, E, Mohanty, A.K, Grootenhuis, D.J, Vottero, E, Commandeur, J.N.M, Vermeulen, N.P.E, Jorgensen, F.S, Olsen, L, Geerke, D.P. | | Deposit date: | 2015-10-15 | | Release date: | 2016-01-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations.
Proteins, 84, 2016
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1N97
 | | Crystal Structure of CYP175A1 from Thermus thermophillus strain HB27 | | Descriptor: | 1,2-ETHANEDIOL, CYP175A1, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Yano, J.K, Blasco, F, Li, H, Schmid, R.D, Henne, A, Poulos, T.L. | | Deposit date: | 2002-11-22 | | Release date: | 2003-02-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Preliminary Characterization and Crystal Structure of a Thermostable Cytochrome P450 from Thermus thermophilus
J.Biol.Chem., 278, 2003
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8C9I
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4XE3
 | | OleP, the cytochrome P450 epoxidase from Streptomyces antibioticus involved in Oleandomycin biosynthesis: functional analysis and crystallographic structure in complex with clotrimazole. | | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Montemiglio, L.C, Parisi, G, Scaglione, A, Savino, C, Vallone, B. | | Deposit date: | 2014-12-22 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Functional analysis and crystallographic structure of clotrimazole bound OleP, a cytochrome P450 epoxidase from Streptomyces antibioticus involved in oleandomycin biosynthesis.
Biochim.Biophys.Acta, 1860, 2015
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8CKN
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