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TitleA Triazolopyrimidine-Based Dihydroorotate Dehydrogenase Inhibitor with Improved Drug-like Properties for Treatment and Prevention of Malaria.
Journal, issue, pagesACS Infect Dis, Vol. 2, Page 945-957, Year 2016
Publish dateSep 12, 2016 (structure data deposition date)
AuthorsPhillips, M.A. / White, K.L. / Kokkonda, S. / Deng, X. / White, J. / El Mazouni, F. / Marsh, K. / Tomchick, D.R. / Manjalanagara, K. / Rudra, K.R. ...Phillips, M.A. / White, K.L. / Kokkonda, S. / Deng, X. / White, J. / El Mazouni, F. / Marsh, K. / Tomchick, D.R. / Manjalanagara, K. / Rudra, K.R. / Wirjanata, G. / Noviyanti, R. / Price, R.N. / Marfurt, J. / Shackleford, D.M. / Chiu, F.C. / Campbell, M. / Jimenez-Diaz, M.B. / Bazaga, S.F. / Angulo-Barturen, I. / Martinez, M.S. / Lafuente-Monasterio, M. / Kaminsky, W. / Silue, K. / Zeeman, A.M. / Kocken, C. / Leroy, D. / Blasco, B. / Rossignol, E. / Rueckle, T. / Matthews, D. / Burrows, J.N. / Waterson, D. / Palmer, M.J. / Rathod, P.K. / Charman, S.A.
External linksACS Infect Dis / PubMed:27641613
MethodsX-ray diffraction
Resolution2.151 Å
Structure data

PDB-5tbo:
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM421
Method: X-RAY DIFFRACTION / Resolution: 2.151 Å

Chemicals

ChemComp-78Z:
2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

ChemComp-FMN:
FLAVIN MONONUCLEOTIDE

ChemComp-ORO:
OROTIC ACID

ChemComp-LDA:
LAURYL DIMETHYLAMINE-N-OXIDE / LDAO, detergent*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • plasmodium falciparum (isolate 3d7) (eukaryote)
Keywordsoxidoreductase/oxidoreductase inhibitor / oxidoreductase / alpha/beta barrel / FMN / mitochondrial membrane / oxidoreductase-oxidoreductase inhibitor complex

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