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TitleCrystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS.
Journal, issue, pagesJ. Mol. Graph. Model., Vol. 77, Page 33-50, Year 2017
Publish dateJan 11, 2013 (structure data deposition date)
AuthorsJarmula, A. / Wilk, P. / Maj, P. / Ludwiczak, J. / Dowiercial, A. / Banaszak, K. / Rypniewski, W. / Ciesla, J. / Dabrowska, M. / Fraczyk, T. ...Jarmula, A. / Wilk, P. / Maj, P. / Ludwiczak, J. / Dowiercial, A. / Banaszak, K. / Rypniewski, W. / Ciesla, J. / Dabrowska, M. / Fraczyk, T. / Bronowska, A.K. / Jakowiecki, J. / Filipek, S. / Rode, W.
External linksJ. Mol. Graph. Model. / PubMed:28826032
MethodsX-ray diffraction
Resolution1.13 - 2.9 Å
Structure data

PDB-4iqb:
High Resolution Crystal Structure of C.elegans Thymidylate Synthase
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-5by6:
Crystal structure of Trichinella spiralis thymidylate synthase complexed with dUMP
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5noo:
Crystal Structure of C.elegans Thymidylate Synthase in Complex with dUMP and Tomudex
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

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

ChemComp-DTT:
2,3-DIHYDROXY-1,4-DITHIOBUTANE

ChemComp-GOL:
GLYCEROL

ChemComp-D16:
TOMUDEX / chemotherapy, inhibitor*YM

Source
  • caenorhabditis elegans (invertebrata)
  • trichinella spiralis (invertebrata)
KeywordsTRANSFERASE / PROTEIN DIMER / DEOXYNUCLEOTIDE BIOSYNTHESIS / Trichinella spiralis / parasitic nematode / protein-ligand complex / methyltransferase / enzyme / nematode / complex

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