Paper Citing NAMD - Abstract
Sugihara, Minoru; Suwa, Makiko; Bondar, Ana-Nicoleta
Dynamics of bovine opsin bound to G-protein fragments
JOURNAL OF STRUCTURAL BIOLOGY, 188:79-86, OCT 2014
G protein-coupled receptors (GPCRs) are a large class of membrane proteins that mediate communication of the cell with the outer environment. Upon activation by an agonist, GPCRs undergo large-scale conformational changes that enable binding of the G protein to the receptor. A key open question concerns the mechanism of the long-distance coupling between the agonist-binding site and the cytoplasmic site where G protein binds. Here we address this question by exploring the molecular dynamics of bovine opsin bound to three different fragments of G-proteins. We find that an extended network of hydrogen bonds connects the agonist retinal binding site to the G protein binding site via conserved amino acid residues. The dynamics of the hydrogen-bonding network inside opsin couples to interactions at the G protein binding site. (C) 2014 Elsevier Inc. All rights reserved.
