The structure of the acetylcholinesterase active center and the mode of acetylcholine/acetylcholinesterase interaction. A theoretical study

Abstract

Based on a theoretical consideration of the enzyme kinetic data of a selected group of compounds, a revised model of the acetylcholinesterase (AChE) active center and the mode of interaction between acetylcholine (ACh) and AChE are presented. It is proposed that interaction with the anionic sub-sites of the active center involves only two of the three N-methyl functions of ACh, and possibly the N-methylene group as well. The acid group of the receptor is located 3-4 Å away from the center of the anionic site in a three dimensional structure upon which the ACh molecule, with τ-N-C-C-O = +60° to +137°, can be attached.