The human olfactory receptor 17-40: Requisites for fitting into the binding pocket

作者：Anselmi Cecilia^*; Buonocore Anna; Centini Marisanna; Facino Roberto Maffei; Hatt Hanns

来源：Computational Biology and Chemistry, 2011, 35(3): 159-168.

DOI：10.1016/j.compbiolchem.2011.04.011

• Olfactory receptors
• Molecular docking
• Molecular modelling
• OR 17-40
• Ligand synthesis

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.

• 出版日期2011-6