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TitleComplexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
Journal, issue, pagesJ. Biol. Chem., Vol. 288, Page 31602-, Year 2013
Publish dateDec 14, 2012 (structure data deposition date)
AuthorsHargrove, T.Y. / Wawrzak, Z. / Alexander, P.W. / Chaplin, J.H. / Keenan, M. / Charman, S.A. / Perez, C.J. / Waterman, M.R. / Chatelain, E. / Lepesheva, G.I.
External linksJ. Biol. Chem. / PubMed:24047900
MethodsX-ray diffraction
Resolution2.8 - 2.9 Å
Structure data

PDB-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)
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-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)
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-UDO:
(S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

ChemComp-HOH:
WATER

ChemComp-UDD:
N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine

Source
  • trypanosoma cruzi (eukaryote)
KeywordsOXIDOREDUCTASE / MONOOXYGENASE / STEROL BIOSYNTHESIS / EUKARYOTIC MEMBRANES / CYTOCHROME P450 FOLD / ENDOPLASMIC RETICULUM MEMBRANE / INHIBITOR

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