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TitleMANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances.
Journal, issue, pagesStructure, Vol. 30, Page 181-189.e5, Year 2022
Publish dateJun 17, 2021 (structure data deposition date)
AuthorsTanramluk, D. / Pakotiprapha, D. / Phoochaijaroen, S. / Chantravisut, P. / Thampradid, S. / Vanichtanankul, J. / Narupiyakul, L. / Akavipat, R. / Yuvaniyama, J.
External linksStructure / PubMed:34614393
MethodsX-ray diffraction
Resolution2.252 - 2.6 Å
Structure data

PDB-7f3y:
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with methotrexate (MTX), NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.252 Å

PDB-7f3z:
Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS-K1, C59R+S108N) complexed with Trimethoprim (TOP), NADPH and dUMP
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

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

ChemComp-MTX:
METHOTREXATE / chemotherapy*YM

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

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-TOP:
TRIMETHOPRIM / antibiotic*YM

Source
  • plasmodium falciparum (malaria parasite P. falciparum)
KeywordsSTRUCTURAL PROTEIN / PfDHFR / methotrexate / dihydrofolate reductase / Plasmodium falciparum / Trimethoprim

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