Ontology highlight
ABSTRACT:
SUBMITTER: Liao RZ
PROVIDER: S-EPMC3012519 | biostudies-literature | 2010 Dec
REPOSITORIES: biostudies-literature
Proceedings of the National Academy of Sciences of the United States of America 20101213 52
Acetylene hydratase is a tungsten-dependent enzyme that catalyzes the nonredox hydration of acetylene to acetaldehyde. Density functional theory calculations are used to elucidate the reaction mechanism of this enzyme with a large model of the active site devised on the basis of the native X-ray crystal structure. Based on the calculations, we propose a new mechanism in which the acetylene substrate first displaces the W-coordinated water molecule, and then undergoes a nucleophilic attack by the ...[more]