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Structure paper

TitleDesign, Synthesis, and Molecular Modeling of Novel Pyrido[2,3-d]pyrimidine Analogues As Antifolates; Application of Buchwald-Hartwig Aminations of Heterocycles.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 4422-4441, Year 2013
Publish dateJan 25, 2013 (structure data deposition date)
AuthorsGangjee, A. / Namjoshi, O.A. / Raghavan, S. / Queener, S.F. / Kisliuk, R.L. / Cody, V.
External linksJ. Med. Chem. / PubMed:23627352
MethodsX-ray diffraction
Resolution1.54 - 1.7 Å
Structure data

PDB-4ixe:
pcDHFR-NADPH-270
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-4ixf:
pcDHFR-269 F69N variant
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4ixg:
pcDHFR-268-K37S-N69F variant
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-IXE:
N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine

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

ChemComp-HOH:
WATER

ChemComp-IXF:
N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine

ChemComp-IXG:
N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine

Source
  • pneumocystis carinii (fungus)
KeywordsOXIDOREDUCTASE/Inhibitor / dihydrofolate reductase inhibitor cofactor ternary complex / reductase / OXIDOREDUCTASE-Inhibitor complex / pcDHFR-269-NADPH F69N ternary complex / dihydrofolate reductase inhibitor ternary complex double variant

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