title: The role of water and sodium ions in the activation of the μ-opioid receptor.
abstract: Dual effect of sodium ions: The activation of G-protein-coupled receptors depends on the presence of water molecules inside the receptor and also on allosteric interactions. The binding of sodium ions to the allosteric site of the μ opioid receptor was studied by microsecond molecular dynamics simulations and their seemingly contradictory roles in preventing ligand binding and facilitating receptor activation were explained.
authors.affiliation: Laboratory of Physical Chemistry of Polymers and Membranes, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland). shuguang.yuan@gmail.com.
authors.forename: Shuguang
authors.initials: S
authors.lastname: Yuan
authors.forename: Horst
authors.initials: H
authors.lastname: Vogel
authors.forename: Slawomir
authors.initials: S
authors.lastname: Filipek
mesh_terms: D015394:Molecular Structure; D043562:Receptors, G-Protein-Coupled; D017450:Receptors, Opioid, mu / Q000378:metabolism*; D012964:Sodium / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D043562:Receptors, G-Protein-Coupled; D017450:Receptors, Opioid, mu; D014867:Water; D012964:Sodium
keywords: G-protein-coupled receptors; activation mechanisms; activation switches; opioid receptor; sodium ions