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Structure paper

TitleBinding Modes of Reverse Fosmidomycin Analogs toward the Antimalarial Target IspC.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 8827-8838, Year 2014
Publish dateJan 31, 2014 (structure data deposition date)
AuthorsKonzuch, S. / Umeda, T. / Held, J. / Hahn, S. / Brucher, K. / Lienau, C. / Behrendt, C.T. / Grawert, T. / Bacher, A. / Illarionov, B. ...Konzuch, S. / Umeda, T. / Held, J. / Hahn, S. / Brucher, K. / Lienau, C. / Behrendt, C.T. / Grawert, T. / Bacher, A. / Illarionov, B. / Fischer, M. / Mordmuller, B. / Tanaka, N. / Kurz, T.
External linksJ. Med. Chem. / PubMed:25254502
MethodsX-ray diffraction
Resolution1.97 - 2.35 Å
Structure data

PDB-3wqq:
Crystal structure of PfDXR complexed with inhibitor-3
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-3wqr:
Crystal structure of pfdxr complexed with inhibitor-12
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-3wqs:
Crystal structure of pfdxr complexed with inhibitor-126
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

Chemicals

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

ChemComp-MG:
Unknown entry

ChemComp-IB3:
[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-LSX:
[(1S)-4-[hydroxy(methyl)amino]-1-(4-methoxyphenyl)-4-oxobutyl]phosphonic acid

ChemComp-KBK:
[(R)-{2-[hydroxy(methyl)amino]-2-oxoethoxy}(4-methoxyphenyl)methyl]phosphonic acid

Source
  • plasmodium falciparum (malaria parasite P. falciparum)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / REDUCTOISOMERASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX

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