Illuminating Protein Allostery by Chemically Accurate Contact Response Analysis (ChACRA).

ABSTRACT: Decoding allostery at the atomic level is essential for understanding the relationship between a protein's sequence, structure, and dynamics. Recently, we have shown that decomposing temperature responses of inter-residue contacts can reveal allosteric couplings and provide useful insight into the functional dynamics of proteins. The details of this Chemically Accurate Contact Response Analysis (ChACRA) are presented here along with its application to two well-known allosteric proteins. The first protein, IGPS, is a model of ensemble allostery that lacks clear structural differences between the active and inactive states. We show that the application of ChACRA reveals the experimentally identified allosteric coupling between effector and active sites of IGPS. The second protein, ATCase, is

SUBMITTER: Burns D 

PROVIDER: S-EPMC11840831 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature