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Molecular Dynamics Simulation and Binding Analysis of Olfactory Receptor Protein mOR-EG and Odorant Molecule Eugenol

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  • OKAMOTO Chisato
    Department of Mathematical Sciences, Tokyo Woman's Christian University, 2-6-1 Zenpuku-ji,Suginami, Tokyo 167-8585
  • ANDO Koji
    Department of Mathematical Sciences, Tokyo Woman's Christian University, 2-6-1 Zenpuku-ji,Suginami, Tokyo 167-8585

Bibliographic Information

Other Title
  • 分子動力学シミュレーションによる嗅覚受容体タンパク質mOR-EGと香り分子オイゲノールの結合解析

Abstract

<p>Molecular dynamics (MD) simulations were used to analyze the effect of the odorant molecule eugenol on the olfactory receptor protein mOR-EG and the dynamic correlation between amino acid residues around the binding site due to ligand binding. When eugenol hydrogen-bonded with Ser 113 of mOR-EG, the dynamic correlation with amino acid residues 213-218 on the adjacent α-helix increased within 10 ps. In particular, the correlation between Ser 113 and Leu 217 showed characteristic oscillations between 10 ps and 30 ps. The correlation with Leu 217 shifted toward residues closer to the G protein over time. Correlation with amino acids on the other side of the membrane was also observed, suggesting the contribution of collective protein motion</p>

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