2BZ9
 
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1EA1
 | | Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, CYTOCHROME P450 51-LIKE RV0764C, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M, Poulos, T.L, Waterman, M.R. | | Deposit date: | 2000-11-02 | | Release date: | 2000-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal Structure of Cytochrome P450 14Alpha -Sterol Demethylase (Cyp51) from Mycobacterium Tuberculosis in Complex with Azole Inhibitors
Proc.Natl.Acad.Sci.USA, 98, 2001
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1GWI
 | | The 1.92 A structure of Streptomyces coelicolor A3(2) CYP154C1: A new monooxygenase that functionalizes macrolide ring systems | | Descriptor: | CYTOCHROME P450 154C1, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Podust, L.M, Kim, Y, Arase, M, Neely, B.A, Beck, B.J, Bach, H, Sherman, D.H, Lamb, D.C, Kelly, S.L, Waterman, M.R. | | Deposit date: | 2002-03-15 | | Release date: | 2003-01-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The 1.92 A Structure of Streptomyces Coelicolor A3(2) Cyp154C1: A New Monooxygenase that Functionalizes Macrolide Ring Systems
J.Biol.Chem., 278, 2003
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1E9X
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4G7G
 | | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [VNI/VNF (VFV)] | | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Waterman, M.R, Lepesheva, G.I. | | Deposit date: | 2012-07-20 | | Release date: | 2013-07-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis.
J Infect Dis, 212, 2015
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4G3J
 | | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)] | | Descriptor: | N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Waterman, M.R, Lepesheva, G.I. | | Deposit date: | 2012-07-14 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis.
J Infect Dis, 212, 2015
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2D0E
 | | Substrate assited in Oxygen Activation in Cytochrome P450 158A2 | | Descriptor: | 2-HYDROXYNAPHTHOQUINONE, PROTOPORPHYRIN IX CONTAINING FE, putative cytochrome P450 | | Authors: | Zhao, B, Waterman, M.R. | | Deposit date: | 2005-08-02 | | Release date: | 2005-10-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Role of active site water molecules and substrate hydroxyl groups in oxygen activation by cytochrome P450 158A2: a new mechanism of proton transfer
J.Biol.Chem., 280, 2005
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2CI0
 | | High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors | | Descriptor: | (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M, Kim, Y, Yermalitskaya, L.V, Von Kries, J.P, Waterman, M.R. | | Deposit date: | 2006-03-16 | | Release date: | 2007-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography
Antimicrob.Agents Chemother., 51, 2007
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2CD8
 | | Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1) | | Descriptor: | 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yermalitskaya, L.I, Kim, Y, Sherman, D.H, Waterman, M.R, Podust, L.M. | | Deposit date: | 2006-01-20 | | Release date: | 2007-02-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
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2CA0
 | | Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1) | | Descriptor: | 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yermalitskaya, L.I, Kim, Y, Sherman, D.H, Waterman, M.R, Podust, L.M. | | Deposit date: | 2005-12-15 | | Release date: | 2006-12-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structure of Yc-17-Bound Cytochrome P450 Pikc (Cyp107L1)
To be Published
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2C6H
 | | Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1) | | Descriptor: | 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Sherman, D.H, Li, S, Yermalitskaya, L.V, Kim, Y, Smith, J.A, Waterman, M.R, Podust, L.M. | | Deposit date: | 2005-11-09 | | Release date: | 2006-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
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2BVJ
 | | Ligand-free structure of cytochrome P450 PikC (CYP107L1) | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BETA-MERCAPTOETHANOL, CYTOCHROME P450 MONOOXYGENASE, ... | | Authors: | Sherman, D.H, Li, S, Yermalitskaya, L.V, Kim, Y, Smith, J.A, Waterman, M.R, Podust, L.M. | | Deposit date: | 2005-06-28 | | Release date: | 2006-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
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2BF4
 | | A second FMN-binding site in yeast NADPH-cytochrome P450 reductase suggests a novel mechanism of electron transfer by diflavin reductases. | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Podust, L.M, Lepesheva, G.I, Kim, Y, Yermalitskaya, L.V, Yermalitsky, V.N, Lamb, D.C, Kelly, S.L, Waterman, M.R. | | Deposit date: | 2004-12-03 | | Release date: | 2006-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A Second Fmn-Binding Site in Yeast Nadph-Cytochrome P450 Reductase Suggests a Mechanism of Electron Transfer by Diflavin Reductases.
Structure, 14, 2006
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2CIB
 | | High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors | | Descriptor: | (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M, Kim, Y, Yermalitskaya, L.V, Von Kries, J.P, Waterman, M.R. | | Deposit date: | 2006-03-17 | | Release date: | 2007-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography
Antimicrob.Agents Chemother., 51, 2007
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2C7X
 | | Crystal structure of narbomycin-bound cytochrome P450 PikC (CYP107L1) | | Descriptor: | CYTOCHROME P450 MONOOXYGENASE, NARBOMYCIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sherman, D.H, Li, S, Yermalitskaya, L.V, Kim, Y, Smith, J.A, Waterman, M.R, Podust, L.M. | | Deposit date: | 2005-11-29 | | Release date: | 2006-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
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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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6MCW
 | | Crystal structure of the P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus, complex with the detergent Anapoe-X-114 | | Descriptor: | 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol, Cytochrome P450 51, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hargrove, T, Wawrzak, Z, Lamb, D.C, Lepesheva, G.I. | | Deposit date: | 2018-09-02 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Concerning P450 evolution: Structural Analyses Support Bacterial Origin of Sterol 14 alpha-Demethylases.
Mol.Biol.Evol., 2020
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6MI0
 | | Crystal structure of the P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus, ligand-free state | | Descriptor: | Cytochrome P450 51, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hargrove, T, Wawrzak, Z, Lamb, D.C, Lepesheva, G.I. | | Deposit date: | 2018-09-18 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Concerning P450 evolution: Structural Analyses Support Bacterial Origin of Sterol 14 alpha-Demethylases.
Mol.Biol.Evol., 2020
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4Y8W
 | | Crystal Structure of Human Cytochrome P450 21A2 Progesterone Complex | | Descriptor: | Cytochrome P450 21-hydroxylase, PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Pallan, P.S, Lei, L, Egli, M. | | Deposit date: | 2015-02-16 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Human Cytochrome P450 21A2, the Major Steroid 21-Hydroxylase: STRUCTURE OF THE ENZYMEPROGESTERONE SUBSTRATE COMPLEX AND RATE-LIMITING C-H BOND CLEAVAGE.
J.Biol.Chem., 290, 2015
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3ZG2
 | | Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1- (4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone (EPL-BS1246,UDO) | | Descriptor: | (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I. | | Deposit date: | 2012-12-14 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
J.Biol.Chem., 288, 2013
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3ZG3
 | | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH THE PYRIDINE INHIBITOR N-(1-(5-(trifluoromethyl)(pyridin-2-yl)) piperidin-4yl)-N-(4-(trifluoromethyl)phenyl)pyridin-3-amine (EPL- BS967, UDD) | | Descriptor: | N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I. | | Deposit date: | 2012-12-14 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
J.Biol.Chem., 288, 2013
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5VBU
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6FMO
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4R20
 | | Zebra fish cytochrome P450 17A2 with Abiraterone | | Descriptor: | Abiraterone, Cytochrome P450 family 17 polypeptide 2, MERCURY (II) ION, ... | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2014-08-08 | | Release date: | 2014-12-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structural and Kinetic Basis of Steroid 17 alpha, 20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2.
J.Biol.Chem., 290, 2015
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4R21
 | | Zebra fish cytochrome P450 17A2 with Progesterone | | Descriptor: | Cytochrome P450 family 17 polypeptide 2, PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2014-08-08 | | Release date: | 2014-12-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and Kinetic Basis of Steroid 17 alpha, 20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2.
J.Biol.Chem., 290, 2015
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