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TitleStructural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase.
Journal, issue, pagesAcs Chem. Biol., Vol. 17, Page 1691-1702, Year 2022
Publish dateJul 28, 2021 (structure data deposition date)
AuthorsVanichtanankul, J. / Yoomuang, A. / Taweechai, S. / Saeyang, T. / Pengon, J. / Yuvaniyama, J. / Tarnchompoo, B. / Yuthavong, Y. / Kamchonwongpaisan, S.
External linksAcs Chem. Biol. / PubMed:35715223
MethodsX-ray diffraction
Resolution1.65 - 2.67 Å
Structure data

PDB-7fgw:
Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with pyrimethamine, NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-7fgx:
Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P39, NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7fgy:
Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P40, NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.67 Å

PDB-7xi7:
Human dihydrofolate reductase complexed with P39
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

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

ChemComp-CP6:
5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE / medication, antiparasitic*YM

ChemComp-BEN:
BENZAMIDINE

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

ChemComp-HOH:
WATER

ChemComp-4RI:
6-hexyl-5-phenyl-pyrimidine-2,4-diamine

ChemComp-4TS:
5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

ChemComp-SO4:
SULFATE ION

Source
  • toxoplasma gondii (eukaryote)
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Pyrimethamine / Toxoplasma gondii / dihydrofolate reductase / thymidylate synthase / antifolate / human DHFR / P39

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