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TitleDevelopment and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties.
Journal, issue, pagesEur. J. Med. Chem., Vol. 225, Page 113792-113792, Year 2021
Publish dateNov 8, 2020 (structure data deposition date)
AuthorsWichur, T. / Godyn, J. / Goral, I. / Latacz, G. / Bucki, A. / Siwek, A. / Gluch-Lutwin, M. / Mordyl, B. / Sniecikowska, J. / Walczak, M. ...Wichur, T. / Godyn, J. / Goral, I. / Latacz, G. / Bucki, A. / Siwek, A. / Gluch-Lutwin, M. / Mordyl, B. / Sniecikowska, J. / Walczak, M. / Knez, D. / Jukic, M. / Salat, K. / Gobec, S. / Kolaczkowski, M. / Malawska, B. / Brazzolotto, X. / Wieckowska, A.
External linksEur. J. Med. Chem. / PubMed:34530376
MethodsX-ray diffraction
Resolution2 - 2.3 Å
Structure data

PDB-7awg:
Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7awh:
Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)amino)methyl)piperidine-1-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7awi:
Crystal structure of human butyrylcholinesterase in complex with tert-butyl 3-(((2-((1-benzyl-1H-indol-4-yl)oxy)ethyl)amino)methyl]piperidine-1-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-S6Q:
~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine

ChemComp-SIA:
N-acetyl-alpha-neuraminic acid

ChemComp-SO4:
SULFATE ION

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-S8K:
~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate

ChemComp-NA:
Unknown entry

ChemComp-S78:
2-((1-benzyl-1H-indol-4-yl)oxy)-N-((1-(tert-butoxycarbonyl)piperidin-3-yl)methyl)ethan-1-aminium

Source
  • homo sapiens (human)
KeywordsHYDROLASE / butyrylcholinesterase / inhibitor complex

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