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Structure paper

TitleDesign, Synthesis, and Biological and Crystallographic Evaluation of Novel Inhibitors of Plasmodium falciparum Enoyl-ACP-reductase (PfFabI)
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 7516-7526, Year 2013
Publish dateDec 17, 2012 (structure data deposition date)
AuthorsBelluti, F. / Perozzo, R. / Lauciello, L. / Colizzi, F. / Kostrewa, D. / Bisi, A. / Gobbi, S. / Rampa, A. / Bolognesi, M.L. / Recanatini, M. ...Belluti, F. / Perozzo, R. / Lauciello, L. / Colizzi, F. / Kostrewa, D. / Bisi, A. / Gobbi, S. / Rampa, A. / Bolognesi, M.L. / Recanatini, M. / Brun, R. / Scapozza, L. / Cavalli, A.
External linksJ. Med. Chem. / PubMed:24063369
MethodsX-ray diffraction
Resolution2.15 - 2.3 Å
Structure data

PDB-4ige:
Crystal structure of Plasmodium falciparum FabI complexed with NAD and inhibitor 7-(4-Chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-4igf:
Crystal structure of Plasmodium falciparum FabI complexed with NAD and inhibitor 3-(4-Chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-CHJ:
7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one

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

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-CHV:
3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one

Source
  • plasmodium falciparum (malaria parasite P. falciparum)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / Reductase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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