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TitleDiscovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
Journal, issue, pagesJ Enzyme Inhib Med Chem, Vol. 36, Page 198-206, Year 2021
Publish dateAug 20, 2020 (structure data deposition date)
AuthorsHoarau, M. / Vanichtanankul, J. / Srimongkolpithak, N. / Vitsupakorn, D. / Yuthavong, Y. / Kamchonwongpaisan, S.
External linksJ Enzyme Inhib Med Chem / PubMed:33530764
MethodsX-ray diffraction
Resolution2.51 - 2.8 Å
Structure data

PDB-7ctw:
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with fragment 820, NADPH, dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.51 Å

PDB-7cty:
Wild type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS), fragment 263, NADP+, dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-7ctz:
Wild-type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with fragment 148, NADPH, and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

Chemicals

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

ChemComp-GEX:
1-(2-methylsulfanylphenyl)piperazine

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-GF3:
spiro[1H-2-benzofuran-3,4'-piperidine]

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

ChemComp-GF6:
1-[3-(trifluoromethyl)phenyl]urea

Source
  • plasmodium falciparum (malaria parasite P. falciparum)
KeywordsOXIDOREDUCTASE / Anti-folate / anti-malarial / plasmodium falciparum / dihydrofolate reductase / fragment / ANTIBIOTIC / Antimalarial / Antifolate

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