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Article

A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis.

Journal of molecular graphics & modelling - 1 Mar 2015

Jitonnom Jitrayut, Sattayanon Chanchai, Kungwan Nawee, Hannongbua Supa

Abstract excerpt

Serratia marcescens chitinase B (SmChiB) catalyzes the hydrolysis of β-1,4-glycosidic bond, via an unusual substrate-assisted mechanism, in which the substrate itself acts as an intramolecular nucleophile. In this paper, the catalytic mechanism of SmChiB has been investigated by using density functional theory. The details of two consecutive steps (glycosylation and deglycosylation), the structures and energetics...

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Identifiers

PMID: 25545678
DOI: 10.1016/j.jmgm.2014.12.002

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