G蛋白偶联受体结构及与药物配体结合的计算研究

项目名称： G蛋白偶联受体结构及与药物配体结合的计算研究

项目编号： No.31500673

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 生物科学

项目作者： 鄢仁祥

作者单位： 福州大学

项目金额： 20万元

中文摘要： G蛋白偶联受体(GPCR)跨膜七次, 被称为七跨膜结构域受体。作为一种重要的受体蛋白，GPCR在细胞中起着重要的生物学作用，例如作为信号传导以及分子输送体等。GPCR同时是一种重要的药物靶标蛋白。然而，与GPCR的重要性形成强烈反差的是科学界对于其结构与功能了解非常贫乏。主要原因是通过实验手段来获得GPCR的结构和功能信息及其困难。在本项目中，我们研究组将开发一系列新算法，新算法能从基因组规模的数据中识别出GPCR蛋白，并定位其跨膜区，以及预测GPCR三维结构和药物配体结合模式。一系列创新性的编码及模型算法方式将用于构建针对GPCR的生物信息学模型构建。本研究旨在通过分析GPCR特有的结构特征，来阐述与GPCR相关的生物学功能的分子机制。这些研究成果能够应用于基因组规模的数据分析，也可为新型药物靶标的筛选和药物的开发提供帮助。同时有助于深入理解GPCR序列-结构-功能关系的相应分子机理。

中文关键词： G蛋白偶联受体；蛋白结构预测；功能预测；药物配体

英文摘要： G protein coupled receptors (GPCRs), also known as seven-transmembrane domain receptors, pass through the cellar membrane seven times and play important biological roles in cells such as signaling and transporting of molecules. GPCR is also a kind of important drug target proteins. However, there are very few structures and function information of GPCRs although they are very important. The main reason is that it is very difficult to obtain the structures and functions of GPCRs through wet experiments. In this project, we will develop a series of algorithms, which capable of identifying GPCRs from genomic sequences, locating their transmembrane regions, predicting three-dimensional structures and drug ligand binding patterns. Many novel encodings and state-of-the-art algorithms will be employed to constructed the corresponding bioinformatics models. The purpose of this study is to in-depth understand the molecular mechanism of GPCRs through their special three-dimension structures. These research achievements can be used in the data analysis of genomes, and new drug developments. Meanwhile, development of such novel methods will be helpful to accelerate the exploration of the sequence-structure-function landscape in GPCRs.

英文关键词： G protein coupled receptors;protein structure prediction;function prediction;drug ligand