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TitleTetrahydro-2-naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 5416-5431, Year 2016
Publish dateDec 22, 2015 (structure data deposition date)
AuthorsKokkonda, S. / Deng, X. / White, K.L. / Coteron, J.M. / Marco, M. / de Las Heras, L. / White, J. / El Mazouni, F. / Tomchick, D.R. / Manjalanagara, K. ...Kokkonda, S. / Deng, X. / White, K.L. / Coteron, J.M. / Marco, M. / de Las Heras, L. / White, J. / El Mazouni, F. / Tomchick, D.R. / Manjalanagara, K. / Rudra, K.R. / Chen, G. / Morizzi, J. / Ryan, E. / Kaminsky, W. / Leroy, D. / Martinez-Martinez, M.S. / Jimenez-Diaz, M.B. / Bazaga, S.F. / Angulo-Barturen, I. / Waterson, D. / Burrows, J.N. / Matthews, D. / Charman, S.A. / Phillips, M.A. / Rathod, P.K.
External linksJ. Med. Chem. / PubMed:27127993
MethodsX-ray diffraction
Resolution2.32 Å
Structure data

PDB-5fi8:
Crystal structure of plasmodium falciparum dihydroorotate dehydrogenase bounded with DSM422 (Tetrahydro-2-naphthyl and 2-indanyl triazolopyrimidine)
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

Chemicals

ChemComp-5Y5:
2-[1,1-bis(fluoranyl)ethyl]-~{N}-[(2~{S})-7-bromanyl-1,2,3,4-tetrahydronaphthalen-2-yl]-5-methyl-[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-HOH:
WATER

Source
  • plasmodium falciparum (isolate 3d7) (eukaryote)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / FMN / alpha/beta barrel / inhibitor / OXIDOREDUCTASE / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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