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TitleStructure-Based Optimization of Coumestan Derivatives as Polyketide Synthase 13-Thioesterase(Pks13-TE) Inhibitors with Improved hERG Profiles for Mycobacterium tuberculosis Treatment.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 13240-13252, Year 2022
Publish dateSep 28, 2021 (structure data deposition date)
AuthorsZhang, W. / Lun, S. / Wang, S.S. / Cai, Y.P. / Yang, F. / Tang, J. / Bishai, W.R. / Yu, L.F.
External linksJ. Med. Chem. / PubMed:36174223
MethodsX-ray diffraction
Resolution1.94 Å
Structure data

PDB-7vjt:
Crystal Structure of Mtb Pks13-TE in complex with inhibitor coumestan derivative 8
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

Chemicals

ChemComp-7IJ:
3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one

ChemComp-HOH:
WATER

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsTRANSFERASE / Tuberculosis / Mycobacterium tuberculosis / ANTIBIOTIC

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