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TitleFlexible 2,4-diaminopyrimidine bearing a butyrolactone as Plasmodium falciparum dihydrofolate reductase inhibitors.
Journal, issue, pagesBioorg. Chem., Vol. 153, Page 107789-107789, Year 2024
Publish dateSep 22, 2023 (structure data deposition date)
AuthorsDecharuangsilp, S. / Arwon, U. / Hoarau, M. / Vanichtanankul, J. / Saeyang, T. / Jantra, T. / Rattanajak, R. / Thiabma, R. / Sooksai, N. / Kongkasuriyachai, D. ...Decharuangsilp, S. / Arwon, U. / Hoarau, M. / Vanichtanankul, J. / Saeyang, T. / Jantra, T. / Rattanajak, R. / Thiabma, R. / Sooksai, N. / Kongkasuriyachai, D. / Kamchonwongpaisan, S. / Yuthavong, Y.
External linksBioorg. Chem. / PubMed:39250850
MethodsX-ray diffraction
Resolution2 - 2.15 Å
Structure data

PDB-8wgm:
Quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS V1/S, N51I+C59R+S108N+I164L) complexed with LA1, NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-8wgn:
Human dihydrofolate reductase (HsDHFR) complexed with NADPH and LA1
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

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

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


ChemComp, No image

ChemComp-WCQ:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

Source
  • plasmodium falciparum vs/1 (eukaryote)
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / DHFR / dihydrofolate reductase / Plasmodium falciparum / malaria / antifolate / inhibitor

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