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TitleCrystal Structures of Klebsiella pneumoniae Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal Features for Potency and Selectivity.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 58, Page 7484-7491, Year 2014
Publish dateFeb 11, 2014 (structure data deposition date)
AuthorsLamb, K.M. / Lombardo, M.N. / Alverson, J. / Priestley, N.D. / Wright, D.L. / Anderson, A.C.
External linksAntimicrob. Agents Chemother. / PubMed:25288083
MethodsX-ray diffraction
Resolution1.76 - 2.7 Å
Structure data

PDB-4or7:
Klebsiella pneumoniae dihydrofolate reductase complexed with NADPH and 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-4osg:
Klebsiella pneumoniae complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxyl-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-25U:
6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

ChemComp-HOH:
WATER

ChemComp-06U:
6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

ChemComp-EOH:
ETHANOL

ChemComp-CAC:
CACODYLATE ION

ChemComp-CL:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-CA:
Unknown entry

Source
  • klebsiella pneumoniae cg43 (bacteria)
KeywordsOxidoreductase/Oxidoreductase inhibitor / 5 / 6 / 7 / 8-tetrahydrofolate; 7 / 8-dihydrofolate / hydride shift / Oxidoreductase-Oxidoreductase inhibitor complex / Oxidoreductase

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