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Structure paper

TitlePharmacological characterization, structural studies, and in vivo activities of anti-chagas disease lead compounds derived from tipifarnib.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 56, Page 4914-4921, Year 2012
Publish dateAug 20, 2011 (structure data deposition date)
AuthorsBuckner, F.S. / Bahia, M.T. / Suryadevara, P.K. / White, K.L. / Shackleford, D.M. / Chennamaneni, N.K. / Hulverson, M.A. / Laydbak, J.U. / Chatelain, E. / Scandale, I. ...Buckner, F.S. / Bahia, M.T. / Suryadevara, P.K. / White, K.L. / Shackleford, D.M. / Chennamaneni, N.K. / Hulverson, M.A. / Laydbak, J.U. / Chatelain, E. / Scandale, I. / Verlinde, C.L. / Charman, S.A. / Lepesheva, G.I. / Gelb, M.H.
External linksAntimicrob. Agents Chemother. / PubMed:22777048
MethodsX-ray diffraction
Resolution2.05 Å
Structure data

PDB-3tik:
Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the tipifarnib derivative 6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-JKF:
6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one

ChemComp-HOH:
WATER

Source
  • trypanosoma brucei (eukaryote)
KeywordsOXIDOREDUCTASE / STEROL 14-ALPHA DEMETHYLASE / CYP51 / HEME / MONOOXYGENASE / STEROL BIOSYNTHESIS / Cytochrome P450 fold / cytochrome P450 reductase / endoplasmic reticulum membrane

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