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TitleClinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in a Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme Cyp51 from Trypanosoma Cruzi.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 60, Page 1058-, Year 2015
Publish dateFeb 26, 2015 (structure data deposition date)
AuthorsHoekstra, W.J. / Hargrove, T.Y. / Wawrzak, Z. / Da Gama Jaen Batista, D. / Da Silva, C.F. / Nefertiti, A.S.G. / Rachakonda, G. / Schotzinger, R.J. / Villalta, F. / Soeiro, M.D.N.C. / Lepesheva, G.I.
External linksAntimicrob. Agents Chemother. / PubMed:26643331
MethodsX-ray diffraction
Resolution2.75 Å
Structure data

PDB-5ajr:
Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the 1-tetrazole derivative VT-1161 ((R)-2-(2,4-Difluorophenyl)-1, 1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl) pyridin-2-yl)propan-2-ol)
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-VT1:
(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol

Source
  • trypanosoma cruzi (eukaryote)
KeywordsOXIDOREDUCTASE / CYTOCHROME P450 / CYP51 / MONOOXYGENASE / STEROL BIOSYNTHESIS / EUKARYOTIC MEMBRANES / CYTOCHROME P450 FOLD / ENDOPLASMIC RETICULUM MEMBRANE

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