title: Ion channels formed by HIV-1 Vpu: a modelling and simulation study.
abstract: Vpu is an oligomeric integral membrane protein encoded by HIV-1 which forms ion channels, each subunit of which contains a single transmembrane helix. Models of Vpu channels formed by bundles of N = 4, 5 or 6 transmembrane helices have been developed by restrained molecular dynamics and refined by 100 ps simulations with water molecules within the pore. Pore radius profiles and conductance predictions suggest that the N = 5 model corresponds to the predominant channel conductance level of the channel. Potential energy profiles for translation of Na+ or Cl- ions along the Vpu N = 5 pore are consistent with the weak cation selectivity of Vpu channels.
authors.affiliation: Laboratory of Molecular Biophysics, University of Oxford, UK.
authors.forename: A L
authors.initials: AL
authors.lastname: Grice
authors.forename: I D
authors.initials: ID
authors.lastname: Kerr
authors.forename: M S
authors.initials: MS
authors.lastname: Sansom
mesh_terms: D000595:Amino Acid Sequence; D003198:Computer Simulation; D015497:HIV-1; D018257:Helix-Loop-Helix Motifs; D054298:Human Immunodeficiency Virus Proteins; D007425:Intracellular Membranes / Q000648:ultrastructure; D007473:Ion Channels / Q000737:chemistry*; D008954:Models, Biological; D008969:Molecular Sequence Data; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D013816:Thermodynamics; D054334:Viral Regulatory and Accessory Proteins / Q000737:chemistry* / Q000648:ultrastructure; D014867:Water; D000086082:Viroporin Proteins
chemical_list: D054298:Human Immunodeficiency Virus Proteins; D007473:Ion Channels; D054334:Viral Regulatory and Accessory Proteins; D014867:Water; C514859:vpu protein, Human immunodeficiency virus 1; D000086082:Viroporin Proteins