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Structure paper

TitlePropargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 2643-2656, Year 2014
Publish dateOct 22, 2012 (structure data deposition date)
AuthorsG-Dayanandan, N. / Paulsen, J.L. / Viswanathan, K. / Keshipeddy, S. / Lombardo, M.N. / Zhou, W. / Lamb, K.M. / Sochia, A.E. / Alverson, J.B. / Priestley, N.D. ...G-Dayanandan, N. / Paulsen, J.L. / Viswanathan, K. / Keshipeddy, S. / Lombardo, M.N. / Zhou, W. / Lamb, K.M. / Sochia, A.E. / Alverson, J.B. / Priestley, N.D. / Wright, D.L. / Anderson, A.C.
External linksJ. Med. Chem. / PubMed:24568657
MethodsX-ray diffraction
Resolution1.76 - 2 Å
Structure data

PDB-4hoe:
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111E)
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-4hof:
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-4hog:
Candida glabrata dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

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

ChemComp-18G:
5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

ChemComp-GLY:
GLYCINE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-18H:
5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

ChemComp-CL:
Unknown entry

Source
  • candida albicans (yeast)
  • candida glabrata cbs 138 (fungus)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / Antifungal Agents / Candida albicans / Drug Design / Enzyme Inhibitors / Fungal Proteins / Structure-Activity Relationship / Tetrahydrofolate Dehydrogenase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / Candida glabrata

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