title: Ligand-protein docking studies of potential HIV-1 drug compounds using the algorithm FlexX.
abstract: Four compounds are docked to a pentameric bundle representing the transmembrane part of the Vpu protein from HIV-1. Employing the docking algorithm FlexX, their free energy of binding is estimated leading to the conclusion that potential drug candidates need to form H-bonds either with neighbouring or with n + 2 helices at the site of the serines within the bundle.
authors.affiliation: Biomembrane Structure Unit, Department of Biochemistry, Oxford University, South Parks Road, Oxford OX1 3QU, UK.
authors.forename: George
authors.initials: G
authors.lastname: Patargias
authors.forename: Gary
authors.initials: G
authors.lastname: Ewart
authors.forename: Carolyn
authors.initials: C
authors.lastname: Luscombe
authors.forename: Wolfgang B
authors.initials: WB
authors.lastname: Fischer
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D003198:Computer Simulation; D015195:Drug Design; D015497:HIV-1 / Q000737:chemistry*; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D011485:Protein Binding; D025941:Protein Interaction Mapping / Q000379:methods*; D012984:Software; D014764:Viral Proteins / Q000737:chemistry*
chemical_list: D008024:Ligands; D014764:Viral Proteins