白蛾周氏啮小蜂气味结合蛋白CcOBP3的生物信息学分析

Bioinformatic analysis of odorant binding protein CcOBP3 of Chouioia cunea Yang

为了探究白蛾周氏啮小蜂气味结合蛋白CcOBP3的结合特性,利用Bio Edit、SignalP3.0 Serve、HMMTop对CcOBP3的碱基序列进行了预测分析,用Swiss-Model对CcOBP3蛋白进行同源建模,从Pubchem下载美国白蛾的5种蛹挥发物(邻苯二甲酸二甲酯、正戊醛、十六烷、正十五烷、正十四烷)及3种植物挥发物(苊、3-蒈烯和丁酸丁酯)的结构,利用maestro10.2软件进行分子对接.对CcOBP3碱基序列的分析结果表明,CcOBP3具有昆虫气味结合蛋白的典型特征,即相对分子质量小,有6个保守的半胱氨酸位点,在N端有信号肽.通过Swiss-Model构建的CcOBP3的结构模型中有Arg32-Thr51 (α1)、Leu54-Asn63 (α2)、Pro69-Leu81 (α3)、Ala93-Ile102 (α4)、Ile108-Val116(α5)、Pro128-Glu142 (α6)6个α螺旋结构,拉氏构象和PROSA能量评价结果均表明模型构象合理.分子对接结果表明,CcOBP3与3-蒈烯的结合特性最好,与美国白蛾的挥发物邻苯二甲酸二甲酯和正戊醛的结合特性也较好.推测CcOBP3的功能可能与引诱作用相关. CcOBP3与3-蒈烯主要通过范德华力、碳磷键、碳碳键等进行结合.

To explore the binding characteristics of CcOBP3 of the Chouioia cunea Yang,the base sequences of CcOBP3 were predicted and analyzed by Bio Edit、SignalP3.0 Serve and HMMTop.Homology modeling for CcOBP3 was conducted through Swiss-Model and the 3D structure of five kinds of pupae volatile(Dimethyl phthalate,Valeraldehyde,n-Hexadecane,n-Pentadecane,Etradecane)from Hyphantria cunea(Drury)and three kinds of plant volatile(Acenaphthene,3-Carene,n-Butyl butyrate)were downloaded from Pubchem.Molecular docking was done using maestro 10.2 software.The results of the analysis of CcOBP3 base sequences showed that CcOBP3 had typical characteristics of insect odorant binding protein,i.e.low molecular weight,six conserved cysteine sites and signal peptide at N-terminus.The 3D model of CcOBP3 built by Swiss-Model consisted sixα-helices located between residues,i.e.Arg32-Thr51(α1),Leu54-Asn63(α2),Pro69-Leu81(α3),Ala93-Ile102(α4),Ile108-Val116(α5),Pro128-Glu142(α6).Ramachandran plot and PROSA energy evaluation results showed that the model conformation is reasonable.The molecular docking results showed that CcOBP3 had the best binding affinity with 3-Carene and better binding offinity with Dimethyl phthalate and Valeraldehyde,which are the volatiles of Hyphantria cunea(Drury).Therefore,it was speculated that the function of CcOBP3 might be related to attraction.CcOBP3 and 3-Carene are mainly combined by Van der Waals force,carbon-phosphorus bond and carbon-carbon bond.