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TitleDesign, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents
Journal, issue, pagesJ. Med. Chem., Vol. 52, Page 4892-4902, Year 2009
Publish dateMar 3, 2009 (structure data deposition date)
AuthorsGangjee, A. / Li, W. / Kisliuk, R.L. / Cody, V. / Pace, J. / Piraino, J. / Makin, J.
External linksJ. Med. Chem. / PubMed:19719239
MethodsX-ray diffraction
Resolution1.24 - 1.53 Å
Structure data

PDB-3ghc:
Design, Synthesis, and X-ray Crystal Structure of Classical and Nonclassical 2-amino-4-oxo-5-substituted-6-thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agenst
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-3ghv:
Human dihydrofolate reductase Q35K/N64F double mutant inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-3ghw:
Human dihydrofolate reductase inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-3gi2:
Human dihydrofolate reductase Q35K mutant inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

Chemicals

ChemComp-GHC:
N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid

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

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-GHW:
N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / protein inhibitor complex folate analogues / NADP / One-carbon metabolism / dihydrofolate reductase / folate enzyme / active site mutants / human dihydrofoalte reductase inhibitor complex

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