3ZK5
 
 | | PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group | | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M. | | Deposit date: | 2013-01-21 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation.
J.Am.Chem.Soc., 136, 2014
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5E0E
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3V8D
 | | Crystal structure of human CYP7A1 in complex with 7-ketocholesterol | | Descriptor: | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cholesterol 7-alpha-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Strushkevich, N, Tempel, W, MacKenzie, F, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-12-22 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of human CYP7A1 in complex with 7-ketocholesterol
To be Published
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3VTJ
 | | Cytochrome P450SP alpha (CYP152B1) mutant A245H | | Descriptor: | Fatty acid alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Fujishiro, T, Shoji, O, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2012-05-30 | | Release date: | 2013-06-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | A substrate-binding-state mimic of H2O2-dependent cytochrome P450 produced by one-point mutagenesis and peroxygenation of non-native substrates
Catalysis Science And Technology, 6, 2016
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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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1PQ2
 | | Crystal Structure of Human Drug Metabolizing Cytochrome P450 2C8 | | Descriptor: | Cytochrome P450 2C8, PALMITIC ACID, PHOSPHATE ION, ... | | Authors: | Schoch, G.A, Yano, J.K, Wester, M.R, Griffin, K.J, Stout, C.D, Johnson, E.F. | | Deposit date: | 2003-06-17 | | Release date: | 2004-01-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of human microsomal cytochrome P450 2C8. Evidence for a peripheral fatty acid binding site
J.Biol.Chem., 279, 2004
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1Q5D
 | | Epothilone B-bound Cytochrome P450epoK | | Descriptor: | 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE, P450 epoxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Nagano, S, Li, H, Shimizu, H, Nishida, C, Ogura, H, Ortiz de Montellano, P.R, Poulos, T.L. | | Deposit date: | 2003-08-06 | | Release date: | 2003-10-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structures of epothilone D-bound, epothilone B-bound, and substrate-free forms of cytochrome P450epoK
J.Biol.Chem., 278, 2003
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4C28
 | | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide. | | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Vieira, D.F, Calvet, C.M, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | | Deposit date: | 2013-08-16 | | Release date: | 2014-09-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
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1Q5E
 | | Substrate-free Cytochrome P450epoK | | Descriptor: | P450 epoxidase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Nagano, S, Li, H, Shimizu, H, Nishida, C, Ogura, H, Ortiz de Montellano, P.R, Poulos, T.L. | | Deposit date: | 2003-08-06 | | Release date: | 2003-10-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structures of epothilone D-bound, epothilone B-bound, and substrate-free forms of cytochrome P450epoK
J.Biol.Chem., 278, 2003
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4BY0
 | | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide | | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R. | | Deposit date: | 2013-07-16 | | Release date: | 2014-01-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi
Acs Med.Chem.Lett., 5, 2014
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4C0C
 | | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | | Descriptor: | 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | | Deposit date: | 2013-08-01 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
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4C9O
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4C9N
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4C9K
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1T93
 | | Evidence for Multiple Substrate Recognition and Molecular Mechanism of C-C reaction by Cytochrome P450 CYP158A2 from Streptomyces Coelicolor A3(2) | | Descriptor: | FLAVIOLIN, PROTOPORPHYRIN IX CONTAINING FE, putative cytochrome P450 | | Authors: | Zhao, B, Sundaramoorthy, M, Waterman, M.R. | | Deposit date: | 2004-05-14 | | Release date: | 2005-01-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Binding of Two Flaviolin Substrate Molecules, Oxidative Coupling, and Crystal Structure of Streptomyces coelicolor A3(2) Cytochrome P450 158A2.
J.Biol.Chem., 280, 2005
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5EAC
 | | Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor R-tebuconazole | | Descriptor: | (3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-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 (2.26 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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3VM4
 | | Cytochrome P450SP alpha (CYP152B1) in complex with (R)-ibuprophen | | Descriptor: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, (4R)-2-METHYLPENTANE-2,4-DIOL, Fatty acid alpha-hydroxylase, ... | | Authors: | Fujishiro, T, Shoji, O, Nagano, S, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2011-12-08 | | Release date: | 2012-05-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Chiral-substrate-assisted stereoselective epoxidation catalyzed by H2O2-dependent cytochrome P450SP alpha
Chem Asian J, 7, 2012
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5E7Y
 | | Crystal structure of P450 BM3 heme domain M7 variant | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Panneerselvm, S, Shehzad, A, Bocola, M, Mueller-Dieckmann, J, Schwaneberg, U. | | Deposit date: | 2015-10-13 | | Release date: | 2017-01-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of P450 BM3 heme domain M7 variant
To Be Published
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5DYZ
 | | Crystal structure of Asp251Gly/Gln307His mutant of cytochrome P450 BM3 in complex with N-palmitoylglycine | | Descriptor: | Bifunctional P-450/NADPH-P450 reductase, N-PALMITOYLGLYCINE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Di Nardo, G, Dell'Angelo, V, Gilardi, G. | | Deposit date: | 2015-09-25 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.967 Å) | | Cite: | Subtle structural changes in the Asp251Gly/Gln307His P450 BM3 mutant responsible for new activity toward diclofenac, tolbutamide and ibuprofen.
Arch.Biochem.Biophys., 602, 2016
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4AW3
 | | Structure of the mixed-function P450 MycG F286V mutant in complex with mycinamicin V in P1 space group | | Descriptor: | GLYCEROL, MYCINAMICIN V, P-450-LIKE PROTEIN, ... | | Authors: | Li, S, Tietz, D.R, Rutaganira, F.U, Kells, P.M, Anzai, Y, Kato, F, Pochapsky, T.C, Sherman, D.H, Podust, L.M. | | Deposit date: | 2012-05-30 | | Release date: | 2012-09-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Substrate Recognition by the Multifunctional Cytochrome P450 Mycg in Mycinamicin Hydroxylation and Epoxidation Reactions.
J.Biol.Chem., 287, 2012
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5E58
 | | Crystal Structure Of Cytochrome P450 2B35 from Desert Woodrat Neotoma Lepida in complex with 4-(4-chlorophenyl)imidazole | | Descriptor: | 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 family 2 subfamily B, ... | | Authors: | Shah, M.B, Stout, C.D, Halpert, J.R. | | Deposit date: | 2015-10-08 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism.
Mol.Pharmacol., 89, 2016
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5EAF
 | | Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor Fluquinconazole | | Descriptor: | 3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one, 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 (2.65 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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1QMQ
 | | Optical detection of cytochrome P450 by sensitizer-linked substrates | | Descriptor: | ACETATE ION, CYTOCHROME P450, DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II), ... | | Authors: | Crane, B.R, Dmochowski, I.J, Gray, H.B. | | Deposit date: | 1999-10-05 | | Release date: | 2000-10-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Optical Detection of Cytochrome P450 by Sensitizer-Linked Substrates
Proc.Natl.Acad.Sci.USA, 96, 1999
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4BF4
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5EAB
 | | Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor S-tebuconazole | | Descriptor: | (3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-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 (2.6 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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