Contact Cluster Modeling of Allosteric Communication in PDZ Domains.

ABSTRACT: Allostery, the intriguing phenomenon of long-range communication between distant sites in proteins, plays a central role in biomolecular regulation and signal transduction. While it is commonly attributed to conformational rearrangements, the underlying dynamical mechanisms remain poorly understood. The contact cluster model of allostery [J. Chem. Theory Comput. 2024, 20, 10731-10739] identifies localized groups of highly correlated contacts that mediate interactions between secondary structure elements. This framework proposes that allostery proceeds through a multistep process involving cooperative contact changes within clusters and communication between distant clusters, transmitted through rigid secondary structures. To demonstrate the validity and generality of the mode

SUBMITTER: Dorbath E 

PROVIDER: S-EPMC12862798 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature