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目的:建立阿片孤儿受体(ORL1)的三维结构。方法:以蛙视紫红质为模板,用比较分子模拟方法进行序列联配,建立阿片孤儿受体七段跨膜区的结构;通过自己构件的数据库进行搜寻确立膜外环区的构象;对初始模型进行分子力学优化。结果:建立了阿片孤儿受体的三维结构模型;有多个氢键集中区分别存在于跨膜区和膜外环区;保守性的结合口袋位于第三、五、六、七跨膜区;预测可能的结合位点由包含Asp130、Tyr131残基的高度保守区和靠近膜外端的部分可变区组成。结论:模拟膜外环区的方法可用于其他GPCR的分子模拟;所建立的三维结构模型有助于阿片受体的结构功能研究并能为相关实验提供有益信息。
Objective: To establish the three-dimensional structure of opiate orphan receptor (ORL1). Methods: Froghubriodin was used as a template and the sequence alignment was performed by comparative molecular modeling. The structure of the seven-stranded transmembrane region of opiate orphan receptors was established. The conformation of the outer membrane region was established by searching the database of its own components. Model for molecular mechanics optimization. Results: The three-dimensional structure model of opioid orphan receptors was established. There were multiple hydrogen bonding regions in the transmembrane and outer membrane regions, respectively. The conserved binding pocket was located in the third, fifth, sixth and seventh transmembrane regions. The possible binding sites are predicted to consist of a highly conserved region comprising residues Asp130, Tyr131 and a partial variable region near the outer end of the membrane. CONCLUSION: The method of mimicking the outer membrane of the membrane can be used for the molecular simulation of other GPCRs. The established three-dimensional structural model can be used to study the structural function of opioid receptors and provide useful information for related experiments.