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TitleTarget Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 1994-2005, Year 2017
Publish dateMay 11, 2016 (structure data deposition date)
AuthorsYang, Y. / Yu, Y. / Li, X. / Li, J. / Wu, Y. / Yu, J. / Ge, J. / Huang, Z. / Jiang, L. / Rao, Y. / Yang, M.
External linksJ. Med. Chem. / PubMed:28195463
MethodsX-ray diffraction
Resolution2.051 - 2.7 Å
Structure data

PDB-5jwa:
the structure of malaria PfNDH2
Method: X-RAY DIFFRACTION / Resolution: 2.162 Å

PDB-5jwb:
Structure of NDH2 from plasmodium falciparum in complex with NADH
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-5jwc:
Structure of NDH2 from plasmodium falciparum in complex with RYL-552
Method: X-RAY DIFFRACTION / Resolution: 2.051 Å

Chemicals

ChemComp-FAD:
FLAVIN-ADENINE DINUCLEOTIDE / FAD*YM

ChemComp-MG:
Unknown entry

ChemComp-TRT:
FRAGMENT OF TRITON X-100 / detergent*YM

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-CXS:
3-CYCLOHEXYL-1-PROPYLSULFONIC ACID / pH buffer*YM

ChemComp-4W0:
5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one

Source
  • plasmodium falciparum (isolate 3d7) (eukaryote)
KeywordsMEMBRANE PROTEIN/INHIBITOR / PfNDH2 / FAD / MEMBRANE PROTEIN-INHIBITOR complex / NADH / MEMBRANE PROTEIN / NDH2 / plasmodium falciparum / malaria / Inhibitor

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