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Biological Channeling of a Reactive Intermediate in the Bifunctional Enzyme DmpFG

Smith, Natalie E.; Vrielink, Alice; Attwood, Paul V.; Corry, Ben


It has been hypothesized that the bifunctional enzyme DmpFG channels its intermediate, acetaldehyde, from one active site to the next using a buried intermolecular channel identified in the crystal structure. This channel appears to switch between an open and a closed conformation depending on whether the coenzyme NAD(+) is present or absent. Here, we applied molecular dynamics and metadynamics to investigate channeling within DmpFG in both the presence and absence of NAD(+). We found that...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Biophysical Journal
DOI: 10.1016/j.bpj.2012.01.029


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