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TitleDesign of thiamine analogues for inhibition of thiamine diphosphate (ThDP)-dependent enzymes: Systematic investigation through Scaffold-Hopping and C2-Functionalisation.
Journal, issue, pagesBioorg. Chem., Vol. 138, Page 106602-106602, Year 2023
Publish dateDec 15, 2022 (structure data deposition date)
AuthorsChan, A.H.Y. / Ho, T.C.S. / Irfan, R. / Hamid, R.A.A. / Rudge, E.S. / Iqbal, A. / Turner, A. / Hirsch, A.K.H. / Leeper, F.J.
External linksBioorg. Chem. / PubMed:37201323
MethodsX-ray diffraction
Resolution2.05 Å
Structure data

PDB-8bzx:
1-deoxy-D-xylulose 5-phosphate synthase from Klebsiella pneumoniae (kpDXPS),co-crystal with thiamine monophosphate analog
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-SW6:
2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

Source
  • klebsiella pneumoniae (bacteria)
KeywordsTRANSFERASE / 1-deoxy-D-xylulose 5-phosphate synthase / Klebsiella pneumoniae / thiamine monophosphate

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