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Structure paper

TitleMolecular Mechanism of Thymidylate Synthase Inhibition by N 4 -Hydroxy-dCMP in View of Spectrophotometric and Crystallographic Studies.
Journal, issue, pagesInt J Mol Sci, Vol. 22, Year 2021
Publish dateOct 19, 2016 (structure data deposition date)
AuthorsMaj, P. / Jarmula, A. / Wilk, P. / Prokopowicz, M. / Rypniewski, W. / Zielinski, Z. / Dowiercial, A. / Bzowska, A. / Rode, W.
External linksInt J Mol Sci / PubMed:33946210
MethodsX-ray diffraction
Resolution1.179 - 2.127 Å
Structure data

PDB-5m4z:
Crystal structure of the complex of T.spiralis thymidylate synthase with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate, crystallized in the presence of N(5,10)-methylenetetrahydrofolate
Method: X-RAY DIFFRACTION / Resolution: 1.179 Å

PDB-6f6z:
Mouse Thymidylate Synthase Cocrystallized with N(4)OHdCMP and Soaked in Methylenetetrahydrofolate
Method: X-RAY DIFFRACTION / Resolution: 2.127 Å

Chemicals

ChemComp-7K8:
[(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-NOH:
2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)

ChemComp-TGQ:
(2~{S})-2-[[4-[[(6~{R})-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

Source
  • trichinella spiralis (invertebrata)
  • mus musculus (house mouse)
KeywordsTRANSFERASE / enzyme-inhibitor complex / high-resolution structure / anticancer target / enzyme / inhibitor / cofactor

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