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Theoretical insights into the mechanism of acetylcholinesterase-catalyzed acylation of acetylcholine

✍ Scribed by T. K. Manojkumar; Chunzhi Cui; Kwang S. Kim

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
192 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Acylation of acetylcholine (ACh) catalyzed by acetylcholinesterase (AChE) has been studied using high‐level theoretical calculations on a model system that mimics the reaction center of the enzyme, and compared with uncatalyzed acylation reaction. The geometries of all the intermediates and transition states, activation energies, and solvent effects have been calculated. The calculations predict simultaneous formation of two short‐strong hydrogen bonds (SSHB) in the rate‐determining transition state structures [the first SSHB involves the hydrogen atom of Ser‐200 (H~s~) and another involves the hydrogen atom of His‐440 (H~h~)]. In the intermediate states, the H‐bond corresponding to H~h~ involves SSHB, whereas the one corresponding to H~s~ does not. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 606–611, 2005

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