Substrate tunnels in enzymes: structure-function relationships and computational methodology.

ABSTRACT: In enzymes, the active site is the location where incoming substrates are chemically converted to products. In some enzymes, this site is deeply buried within the core of the protein, and, in order to access the active site, substrates must pass through the body of the protein via a tunnel. In many systems, these tunnels act as filters and have been found to influence both substrate specificity and catalytic mechanism. Identifying and understanding how these tunnels exert such control has been of growing interest over the past several years because of implications in fields such as protein engineering and drug design. This growing interest has spurred the development of several computational methods to identify and analyze tunnels and how ligands migrate through these tunnels. The goal of

SUBMITTER: Kingsley LJ 

PROVIDER: S-EPMC4404149 | biostudies-literature | 2015 Apr

REPOSITORIES: biostudies-literature