Molecular simulations study of ligand-release mechanism in an odorant-binding protein from the southern house mosquito

被引：6

作者：

Yu, Hui ^{[1
]}

Zhao, Xi ^{[1
]}

Feng, Xian-li ^{[1
]}

Chen, Xuecheng ^{[2
]}

Borowiak-Palen, Ewa ^{[2
]}

Huang, Xu-ri ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China

[2] W Pomeranian Univ Technol, Inst Chem & Environm Engn, PL-70322 Szczecin, Poland

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2013年 / 31卷 / 05期

关键词：

odorant-binding protein; signal transduction; molecular simulation; ligand releasing; PARTICLE MESH EWALD; PHEROMONE-BINDING; NMR STRUCTURE; ESSENTIAL DYNAMICS; SEXUAL ATTRACTION; MOTH;

D O I：

10.1080/07391102.2012.706069

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Pheromone-binding proteins transport hydrophobic pheromones through the aqueous medium to their receptors. The odorant-binding protein (OBP) of Culex quinquefasciatus (CquiOBP1), which binds to an oviposition pheromone (5R,6S)-6-acetoxy-5-hexadecanolide (MOP), plays a key role in sensing oviposition cues. However, so far the mechanism of MOP release from the protein is unclear. Therefore, in this contribution the process and pathway of the MOP release from CquiOBP1 are determined by conventional molecular dynamics, essential dynamics (ED), and ED sampling. The detailed analysis of the release process suggests the intrinsic flexibility of MOP, the distribution of contacts with MOP and local conformational changes of CquiOBP1 is crucial.

引用

页码：485 / 494

页数：10

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