轮状病毒非结构蛋白NSP1与干扰素调节因子结合结构域的分析  

Analysis of binding domain of Rotavirus NSP1 and interferon regulatory factors

作　　者：邢家强[1] 李佳林[1] 贺倩[1] 李宏斌[1] 于梅[1] 林杰[1] 窦强[1] 魏至栋[1] 

机构地区：[1]兰州生物制品研究所有限责任公司疫苗一室甘肃省疫苗工程技术研究中心,甘肃兰州730046

出　　处：《微生物学免疫学进展》2016年第3期23-28,共6页Progress In Microbiology and Immunology

摘　　要：目的同源模建轮状病毒NSP1 C末端效应区及干扰素调节因子IRF3、IRF5、IRF7结合结构域（IAD）的三维结构,应用分子对接的方法,预测NSP1与IRF的候选结合氨基酸残基。方法以Prot Scale进行疏水性分析,APBS进行表观静电势的分析,采用MODELLER程序进行三维结构的预测,对NSP1 C末端效应区和IRF3、IRF5、IRF7的IAD应用PLATINUM程序进行分子对接,寻找它们的结合位点。结果 NSP1与IRF3、IRF5、IRF7的作用表现为2个不同类型,其中NSP1与IRF3的作用位点集中在效应区LEU 3~ARG 67一个较大范围内;作用方式呈现多样性（疏水作用、芳香共轭作用以及氢键作用）;NSP1与IRF5、IRF7的作用位点集中在效应区SER74~GLU87一个较小的范围内,作用方式也表现为单一的氢键作用。结论应用计算机模拟技术预测了NSP1和IRF3、IRF5、IRF7的作用方式及结合位点,为进一步研究NSP1对IRF的作用提供一些新的思路。Objective To set up the three-dimensional structure of NSPI C-terminal effeetor domain in rotavirus and IRF association domain （IAD） of interferon regulatory factors by homologous modeling, and to predict the candidate residues of NSP1 binding to IRF by molecular docking technique. Methods Using the ProtSeale method, we predicted the hydrophobieity for NSP1. The electrostatic potential of NSP1 and IRF3, IRFS, IRF7 was determined by APBS method. While comparing amino acid sequences with other proteins, the three dimensional structure was predicted by MODELLER. The binding sites of NSP1 C-terminal effector domain and IAD were investigated with docking program PLATINUM. Results Two different types of the interaction between NSP1 and IRF3, IRFS, IRF7, respectively, were predicted. The action sites of NSP1 and IRF3 focused on the LEU3 to ARG67 of NSP1 N-terminal effector domain. The action modes showed diversity： hydrophobic interaction, aromatic conjugation and hydrogen bonding. The action sites of NSP1 and IRFS, IRF7 are located in SER74 - GLU87, a small range in NSP1 C-terminal effeetor domain. And the action mode is as a single hydrogen bond. Conclusion The results may offer some new ideas for a further research of the interaction between NSPI and IRF3, IRFS, IRF7 , respectively, in prediction of the interaction mode and binding sites in silieo.

关 键 词：NSP1 干扰素调控因子家族(IRFs) 三维结构 同源模建 分子对接 

分 类 号：R373[医药卫生—病原生物学]