Chokepoints in Mechanical Coupling Associated with Allosteric Proteins: The Pyruvate Kinase Example.

ABSTRACT: Although the critical role of allostery in controlling enzymatic processes is well appreciated, there is a current dearth in our understanding of its underlying mechanisms, including communication between binding sites. One potential key aspect of intersite communication is the mechanical coupling between residues in a protein. Here, we introduce a graph-based computational approach to investigate the mechanical coupling between distant parts of a protein, highlighting effective pathways via which protein motion can transfer energy between sites. In this method, each residue is treated as a node on a weighted, undirected graph, in which the edges are defined by locally correlated motions of those residues and weighted by the strength of the correlation. The method was validated against exp

SUBMITTER: Johnson LE 

PROVIDER: S-EPMC6510705 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature