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TitleStructure-Guided Lead Optimization of Triazolopyrimidine-Ring Substituents Identifies Potent Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors with Clinical Candidate Potential.
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 5540-5561, Year 2011
Publish dateJun 13, 2011 (structure data deposition date)
AuthorsCoteron, J.M. / Marco, M. / Esquivias, J. / Deng, X. / White, K.L. / White, J. / Koltun, M. / El Mazouni, F. / Kokkonda, S. / Katneni, K. ...Coteron, J.M. / Marco, M. / Esquivias, J. / Deng, X. / White, K.L. / White, J. / Koltun, M. / El Mazouni, F. / Kokkonda, S. / Katneni, K. / Bhamidipati, R. / Shackleford, D.M. / Angulo-Barturen, I. / Ferrer, S.B. / Jimenez-Diaz, M.B. / Gamo, F.J. / Goldsmith, E.J. / Charman, W.N. / Bathurst, I. / Floyd, D. / Matthews, D. / Burrows, J.N. / Rathod, P.K. / Charman, S.A. / Phillips, M.A.
External linksJ. Med. Chem. / PubMed:21696174
MethodsX-ray diffraction
Resolution2.95 Å
Structure data

PDB-3sfk:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM267
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

Chemicals

ChemComp-D67:
2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

ChemComp-HOH:
WATER

Source
  • plasmodium falciparum 3d7 (eukaryote)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / alpha beta fold / pyrimidine biosynthesis / flavoprotein / mitochondrion inner membrane / alpha beta barrel oxidoreductase / inhibitor DSM267 / FMN / Plasmodium falciparum membrane mitochondrion / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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