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Structure paper

TitleSubstituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 5426-5428, Year 2013
Publish dateMay 28, 2013 (structure data deposition date)
AuthorsKumar, V.P. / Frey, K.M. / Wang, Y. / Jain, H.K. / Gangjee, A. / Anderson, K.S.
External linksBioorg. Med. Chem. Lett. / PubMed:23927969
MethodsX-ray diffraction
Resolution3.084 Å
Structure data

PDB-4ky8:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, methotrexate, FdUMP and 4-((2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)thio)-2-chlorophenyl)-L-glutamic acid
Method: X-RAY DIFFRACTION / Resolution: 3.084 Å

Chemicals

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

ChemComp-UFP:
5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE / inhibitor*YM

ChemComp-MTX:
METHOTREXATE / chemotherapy*YM

ChemComp-1UF:
N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid

Source
  • cryptosporidium hominis (eukaryote)
KeywordsTRANSFERASE / OXIDOREDUCTASE/INHIBITOR / bifunctional enzyme / oxidoreductase / OXIDOREDUCTASE-INHIBITOR complex

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