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TitleKinetic and Structural Analysis for Potent Antifolate Inhibition of Pneumocystis jirovecii, Pneumocystis carinii, and Human Dihydrofolate Reductases and Their Active-Site Variants.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 57, Page 2669-2677, Year 2013
Publish dateDec 17, 2009 (structure data deposition date)
AuthorsCody, V. / Pace, J. / Queener, S.F. / Adair, O.O. / Gangjee, A.
External linksAntimicrob. Agents Chemother. / PubMed:23545530
MethodsX-ray diffraction
Resolution1.35 - 2 Å
Structure data

PDB-3l3r:
Structural, Computational and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Their Active Site Mutants
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3oaf:
Structural and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Thier Active Site Mutants
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4g8z:
pcDHFR K37S/F69N double mutant TMP NADPH ternary complex
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-4g95:
hDHFR-OAG binary complex
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

Chemicals

ChemComp-OAG:
6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

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

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-TOP:
TRIMETHOPRIM / antibiotic*YM

Source
  • homo sapiens (human)
  • pneumocystis jirovecii (fungus)
KeywordsOXIDOREDUCTASE / dihydrofolate reductase / antifolate / active site mutants / NADP / One-carbon metabolism / OXIDOREDUCTASE/INHIBITOR / hDHFR inhibitor complexes / OXIDOREDUCTASE-INHIBITOR complex / OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / mutant pcDHFR inhibitor complex / TMP/NADPH ligands / K37S and F69N mutations / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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