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Structure paper

TitleKinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 1844-1855, Year 2021
Publish dateOct 14, 2020 (structure data deposition date)
AuthorsZhou, Y. / Fu, Y. / Yin, W. / Li, J. / Wang, W. / Bai, F. / Xu, S. / Gong, Q. / Peng, T. / Hong, Y. ...Zhou, Y. / Fu, Y. / Yin, W. / Li, J. / Wang, W. / Bai, F. / Xu, S. / Gong, Q. / Peng, T. / Hong, Y. / Zhang, D. / Liu, Q. / Xu, Y. / Xu, H.E. / Zhang, H. / Jiang, H. / Liu, H.
External linksJ. Med. Chem. / PubMed:33570950
MethodsX-ray diffraction
Resolution2.45 - 2.85 Å
Structure data

PDB-7d9o:
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-7d9p:
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-7d9q:
Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.66 Å

Chemicals

ChemComp-H0L:
(2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

ChemComp-HOH:
WATER

ChemComp-H0R:
(2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

ChemComp-H1R:
(2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE / AchE inhibitor / complex structure

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