MD Multi-Sector Selector: Recursive Extraction and Refinement of Molecular Dynamics Based Sectors Yields Two Sectors in p53 Tumor Suppressor Protein.

ABSTRACT: Allosteric signaling in proteins allows perturbations at one locale to modulate activity at an orthosteric distant site. This may explain how distal mutations disrupt protein activity and offer pathways for the development of allosteric therapeutics, a novel class of restorative compounds to reactivate native function. Despite the ubiquitous presence of allosteric control in nature and the promises that it holds for treating currently untreatable diseases, quantitative theory of the mechanism of allostery is lacking. Working to fill this critical gap, we have developed a novel method to identify groups of covarying residues which the sector hypothesis suggests are capable of transmitting allosteric signals in proteins. A major problem with sectors computed from covariance measures is the s

SUBMITTER: Chiu CA 

PROVIDER: S-EPMC12010330 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature