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TitleDesign, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 19, Page 3585-3594, Year 2011
Publish dateJul 6, 2010 (structure data deposition date)
AuthorsZhang, X. / Zhou, X. / Kisliuk, R.L. / Piraino, J. / Cody, V. / Gangjee, A.
External linksBioorg. Med. Chem. / PubMed:21550809
MethodsX-ray diffraction
Resolution1.35 Å
Structure data

PDB-3ntz:
Design, Synthesis, Biological Evaluation and X-ray Crystal Structures of Novel Classical 6,5,6-tricyclicbenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-3nu0:
Design, Synthesis, Biological Evaluation and X-ray Crystal Structure of Novel Classical 6,5,6-TricyclicBenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

Chemicals

ChemComp-3TZ:
N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid

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

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-3TU:
(2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / dihydrofolate reductase / cyclized inhibitors / OXIDOREDUCTASE hDHFR-263-NADPH / Oxidoreductase-Oxidoreductase Inhibitor complex / OXIDOREDUCTASE hDHFR-264-NADPH

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