title: The human olfactory receptor 17-40: requisites for fitting into the binding pocket.
abstract: To gain structural insight on the interactions between odorants and the human olfactory receptor, we did homology modelling of the receptor structure, followed by molecular docking simulation with ligands. Molecular dynamics simulation on the structures resulting from docking served to estimate the binding free energy of the various odorant families. A correlation with the odorous properties of the ligands is proposed. We also investigated which residues were involved in the binding of a set of properly synthesised ligands and which were required for fitting inside the binding pocket. Olfactive stimulation of the olfactory receptor with odorous molecules was also investigated, using calcium imaging or electrophysiological recordings.
authors.affiliation: Dipartimento Farmaco Chimico Tecnologico - Centro Interdipartimentale di Scienza e Tecnologia Cosmetiche, University of Siena, Via della Diana 2, 53100 Siena, Italy. anselmic@unisi.it
authors.forename: Cecilia
authors.initials: C
authors.lastname: Anselmi
authors.forename: Anna
authors.initials: A
authors.lastname: Buonocore
authors.forename: Marisanna
authors.initials: M
authors.lastname: Centini
authors.forename: Roberto Maffei
authors.initials: RM
authors.lastname: Facino
authors.forename: Hanns
authors.initials: H
authors.lastname: Hatt
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D019295:Computational Biology; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009812:Odorants / Q000032:analysis; D018035:Receptors, Odorant / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D008024:Ligands; D018035:Receptors, Odorant