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Structure paper

TitleExploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Journal, issue, pagesAcs Chem. Biol., Vol. 4, Page 29-40, Year 2009
Publish dateJun 13, 2008 (structure data deposition date)
AuthorsDasgupta, T. / Chitnumsub, P. / Kamchonwongpaisan, S. / Maneeruttanarungroj, C. / Nichols, S.E. / Lyons, T.M. / Tirado-Rives, J. / Jorgensen, W.L. / Yuthavong, Y. / Anderson, K.S.
External linksAcs Chem. Biol. / PubMed:19146480
MethodsX-ray diffraction
Resolution2.58 - 2.7 Å
Structure data

PDB-3dg8:
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

PDB-3dga:
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-RJ6:
N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide

ChemComp-NDP:
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-UMP:
2'-DEOXYURIDINE 5'-MONOPHOSPHATE

ChemComp-HOH:
WATER

ChemComp-RJ1:
N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide

Source
  • plasmodium falciparum (malaria parasite P. falciparum)
KeywordsOXIDOREDUCTASE / TRANSFERASE / Alpha-Beta / Methyltransferase

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