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TitleDiscovery of rigid biphenyl Plasmodium falciparum DHFR inhibitors using a fragment linking strategy.
Journal, issue, pagesRsc Med Chem, Vol. 14, Page 1755-1766, Year 2023
Publish dateMay 17, 2023 (structure data deposition date)
AuthorsHoarau, M. / Sermmai, P. / Varatthan, T. / Thiabma, R. / Jantra, T. / Rattanajak, R. / Vitsupakorn, D. / Vanichtanankul, J. / Saepua, S. / Yuthavong, Y. ...Hoarau, M. / Sermmai, P. / Varatthan, T. / Thiabma, R. / Jantra, T. / Rattanajak, R. / Vitsupakorn, D. / Vanichtanankul, J. / Saepua, S. / Yuthavong, Y. / Thongpanchang, C. / Kamchonwongpaisan, S.
External linksRsc Med Chem / PubMed:37731689
MethodsX-ray diffraction
Resolution2.3 - 2.65 Å
Structure data

PDB-8jfb:
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 4 (B21588), NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-8jfc:
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 6 (B21591), NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-8jfd:
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-U86:
3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid

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

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

ChemComp-HOH:
WATER

ChemComp-U8I:
4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-U8Y:
3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid

Source
  • plasmodium falciparum (malaria parasite P. falciparum)
KeywordsOXIDOREDUCTASE / DHFR / dihydrofolate reductase / Plasmodium falciparum / malaria

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