Literature summary for 2.3.1.6 extracted from

Kumar, R.; Langstroem, B.; Darreh-Shori, T.
Novel ligands of Choline acetyltransferase designed by in silico molecular docking, hologram QSAR and lead optimization (2016), Sci. Rep., 6, 31247 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
2-(alpha-naphthoyl) ethyltrimethylammonium iodide	i.e. alpha-NETA, commercially available inhibitor. The naphthyl group forms pi-pi interaction with residue Tyr552, while the quaternary trimethyl ammonium moiety is closely surrounded by His324, Pro98, Asp328 residues. The naphthyl moiety is accommodated in a pocket consisting of Asn95, Pro554, Gly553, Thr539, and Ser538 residues. The determined IC50 values are 34.18 microM for acetylcholinesterase and 33.30 microM for butanoylcholinesterase	Homo sapiens
additional information	design of ChAT ligands based on molecular docking, Hologram Quantitative Structure Activity Relationship (HQSAR) and lead optimization. The Tyr552 and His324 amino acid residues are of outmost importance for stabilization of an active conformation of ligands of ChAT	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	P28329	-	-

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.000088	-	pH 7.4, 23°C	Homo sapiens	2-(alpha-naphthoyl) ethyltrimethylammonium iodide

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Release 2023.1 (January 2023)