Ligand induced conformational changes of the human serotonin transporter revealed by molecular dynamics simulations.

ABSTRACT: The competitive inhibitor cocaine and the non-competitive inhibitor ibogaine induce different conformational states of the human serotonin transporter. It has been shown from accessibility experiments that cocaine mainly induces an outward-facing conformation, while the non-competitive inhibitor ibogaine, and its active metabolite noribogaine, have been proposed to induce an inward-facing conformation of the human serotonin transporter similar to what has been observed for the endogenous substrate, serotonin. The ligand induced conformational changes within the human serotonin transporter caused by these three different types of ligands, substrate, non-competitive and competitive inhibitors, are studied from multiple atomistic molecular dynamics simulations initiated from a homology model

SUBMITTER: Koldso H 

PROVIDER: S-EPMC3680404 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature