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

被引：15

作者：

Anselmi, Cecilia ^{[1
]}

Buonocore, Anna ^{[1
]}

Centini, Marisanna ^{[1
]}

Facino, Roberto Maffei ^{[2
]}

Hatt, Hanns ^{[3
]}

机构：

[1] Univ Siena, Dipartimento Farmaco Chim Tecnol, Ctr Interdipartimentale Sci & Tecnol Cosmet, I-53100 Siena, Italy

[2] Univ Milan, Fac Pharm, Dept Pharmaceut Sci Pietro Pratesi, I-20133 Milan, Italy

[3] ND 4 Ruhr Univ Bochum, Dept Cell Physiol, Bochum, Germany

来源：

COMPUTATIONAL BIOLOGY AND CHEMISTRY | 2011年 / 35卷 / 03期

关键词：

Olfactory receptors; Molecular docking; Molecular modelling; OR; 17-40; Ligand synthesis; FUNCTIONAL EXPRESSION; MOLECULAR-BASIS; RECOGNITION; SPECIFICITY; MODEL; SENSE; RAT;

D O I：

10.1016/j.compbiolchem.2011.04.011

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：159 / 168

页数：10

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