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TitleDiscovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 1103-1115, Year 2021
Publish dateSep 14, 2020 (structure data deposition date)
AuthorsTawada, M. / Fushimi, M. / Masuda, K. / Sun, H. / Uchiyama, N. / Kosugi, Y. / Lane, W. / Tjhen, R. / Endo, S. / Koike, T.
External linksJ. Med. Chem. / PubMed:33404239
MethodsX-ray diffraction
Resolution2 Å
Structure data

PDB-7k41:
Bacterial O-GlcNAcase (OGA) with compound
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-VUA:
4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • escherichia coli k-12 (bacteria)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / OGA / virtual screening / structure based drug design / SBDD / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex

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