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TitleStructural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 24, Page 4158-4161, Year 2014
Publish dateApr 1, 2014 (structure data deposition date)
AuthorsKumar, V.P. / Cisneros, J.A. / Frey, K.M. / Castellanos-Gonzalez, A. / Wang, Y. / Gangjee, A. / White, A.C. / Jorgensen, W.L. / Anderson, K.S.
External linksBioorg. Med. Chem. Lett. / PubMed:25127103
MethodsX-ray diffraction
Resolution2.78 - 3.449 Å
Structure data

PDB-4q0d:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, methotrexate and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.
Method: X-RAY DIFFRACTION / Resolution: 3.449 Å

PDB-4q0e:
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.
Method: X-RAY DIFFRACTION / Resolution: 2.78 Å

Chemicals

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

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

ChemComp-2XB:
N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid

ChemComp-MTX:
METHOTREXATE / chemotherapy*YM

ChemComp-HOH:
WATER

Source
  • cryptosporidium hominis (eukaryote)
Keywordstransferase/transferase inhibitor / bifunctional enzyme / transferase / oxidoreductase / transferase-transferase inhibitor complex

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