Identification of an Evolutionarily Conserved Allosteric Network in Steroid Receptors.

ABSTRACT: Allosteric pathways in proteins describe networks comprising amino acid residues which may facilitate the propagation of signals between distant sites. Through inter-residue interactions, dynamic and conformational changes can be transmitted from the site of perturbation to an allosteric site. While sophisticated computational methods have been developed to characterize such allosteric pathways linking specific sites on proteins, few attempts have been made to apply these approaches toward identifying new allosteric sites. Here, we use molecular dynamics simulations and suboptimal path analysis to discover new allosteric networks in steroid receptors with a focus on evolutionarily conserved pathways. Using modern receptors and a reconstructed ancestral receptor, we identify networks connec

SUBMITTER: Dube N 

PROVIDER: S-EPMC9875803 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature