title: Constrained geometric simulation of the nicotinic acetylcholine receptor.
abstract: Constrained geometric simulations have been performed for the recently published closed-channel state of the nicotinic acetylcholine receptor. These simulations support the theory that correlated motion in the flexible β-sheet structure of the extracellular domain helps to communicate a "conformational wave", spreading from the acetylcholine binding pocket. Furthermore, we have identified key residues that act at the interface between subunits and between domains that could potentially facilitate rapid communication between the binding site and the transmembrane gate.
authors: Theory of Condensed Matter Group, Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom.
authors: William J
authors: WJ
authors: Belfield
authors: Theory of Condensed Matter Group, Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom; Department of Chemistry, Yale University, New Haven, CT 06520-8107, United States.
authors: Daniel J
authors: DJ
authors: Cole
authors: Department of Pharmacology, University of Alberta, Edmonton, Alberta, Canada.
authors: Ian L
authors: IL
authors: Martin
authors: Theory of Condensed Matter Group, Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom.
authors: Mike C
authors: MC
authors: Payne
authors: Bioinformatique Structurale, CNRS UMR 3528, Institut Pasteur, 75724 Paris, France. Electronic address: pc104@pasteur.fr.
authors: P-L
authors: PL
authors: Chau
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D001665:Binding Sites; D003198:Computer Simulation; D051379:Mice; D008958:Models, Molecular; D008969:Molecular Sequence Data; D017434:Protein Structure, Tertiary; D021122:Protein Subunits / Q000737:chemistry / Q000378:metabolism; D011978:Receptors, Nicotinic / Q000737:chemistry* / Q000378:metabolism; D016415:Sequence Alignment; D014101:Torpedo
chemical_list: D021122:Protein Subunits; D011978:Receptors, Nicotinic
keywords: Cys-loop receptors; Ligand-gated ion channels; Membrane protein; Nicotinic acetylcholine receptor; first; froda