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TitleStructure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.
Journal, issue, pagesProteins, Vol. 73, Page 889-901, Year 2008
Publish dateMay 19, 2006 (structure data deposition date)
AuthorsSchormann, N. / Senkovich, O. / Walker, K. / Wright, D.L. / Anderson, A.C. / Rosowsky, A. / Ananthan, S. / Shinkre, B. / Velu, S. / Chattopadhyay, D.
External linksProteins / PubMed:18536013
MethodsX-ray diffraction
Resolution2.4 - 3.3 Å
Structure data

PDB-2h2q:
Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate synthase
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3cl9:
Structure of bifunctional TcDHFR-TS in complex with MTX
Method: X-RAY DIFFRACTION / Resolution: 3.3 Å

PDB-3clb:
Structure of bifunctional TcDHFR-TS in complex with TMQ
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-DU:
2'-DEOXYURIDINE-5'-MONOPHOSPHATE

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-MTX:
METHOTREXATE / chemotherapy*YM

ChemComp-UMP:
2'-DEOXYURIDINE 5'-MONOPHOSPHATE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-TMQ:
TRIMETREXATE / inhibitor*YM

Source
  • trypanosoma cruzi (eukaryote)
KeywordsOXIDOREDUCTASE / TRANSFERASE / Bifunctional enzyme in complex with NADP and dUMP / Bifunctional Enzyme in Complex with NADP / MTX and DUMP / Methyltransferase / Multifunctional enzyme / Nucleotide biosynthesis / One-carbon metabolism / OXIDOREDUCTASE-TRANSFERASE COMPLEX / Bifunctional Enzyme in Complex with NADP and TMQ

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