Autoencoder-based detection of the residues involved in G protein-coupled receptor signaling.

ABSTRACT: Regulator binding and mutations alter protein dynamics. The transmission of the signal of these alterations to distant sites through protein motion results in changes in protein expression and cell function. The detection of residues involved in signal transmission contributes to an elucidation of the mechanisms underlying processes as vast as cellular function and disease pathogenesis. We developed an autoencoder (AE) based method that detects residues essential for signaling by comparing the fluctuation data, particularly the time fluctuation of the side-chain distances between residues, during molecular dynamics simulations between the ligand-bound and -unbound forms or wild-type and mutant forms of proteins. Here, the AE-based method was applied to the G protein-coupled receptor (GPCR)

SUBMITTER: Tsuchiya Y 

PROVIDER: S-EPMC8494915 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature