Energetics of substrate transport in proton-dependent oligopeptide transporters.

ABSTRACT: The PepT_So transporter mediates the transport of peptides across biological membranes. Despite advancements in structural biology, including cryogenic electron microscopy structures resolving PepT_So in different states, the molecular basis of peptide recognition and transport by PepT_So is not fully elucidated. In this study, we used molecular dynamics simulations, Markov State Models (MSMs), and Transition Path Theory (TPT) to investigate the transport mechanism of an alanine-alanine peptide (Ala-Ala) through the PepT_So transporter. Our simulations revealed conformational changes and key intermediate states involved in peptide translocation. We observed that the presence of the Ala-Ala peptide substrate lowers the free energy barriers associated

SUBMITTER: Selvam B 

PROVIDER: S-EPMC11688431 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature