福建农业学报2026，Vol.41Issue(3)：356-364,9.DOI:10.19303/j.issn.1008-0384.2026.03.009
基于同源建模与分子对接的小菜蛾PxylOBP31广谱性配体识别分析
Application of Homology Modeling and Molecular Docking for Studying Ligand Recognition of PxylOBP31 in Diamondback Moth
摘要
Abstract
[Objective]Ligand recognition of the odorant-binding protein PxylOBP31 in Plutella xylostella was investigated to decipher the olfactory mechanism of the pest.[Methods]Homology modeling and molecular docking were applied to analyze PxylOBP31,the olfactory sensing-related protein specifically expressed in the antennae of P.xylostella.The Swiss model was used to construct the 3D structure of the protein to be evaluated by Procheck,Verify3D,and ERRAT.AutoDock was employed to examine the molecular docking,calculate the binding free energy,and analyze the key residues of the protein with 39 volatiles.[Results]The applied model displayed a high reliability by 98.0%of the amino acid residues appearing in the highly optimal zones on the Ramachandran conformation diagram,76.52%of them carrying a Verify 3D score greater than 0.1,and as high as 99.07%on ERRAT.The binding free energy of PxylOBP31 with the 39 ligands ranged from-7.28 kcal·mol-1 on β-caryophyllene to-3.48 kcal·mol-1 on 1-hexanol.The key binding residues,such as Gln101,Asn108,and Phe113,formed core pockets with the ligands possibly through hydrogen bonds or hydrophobic interactions.[Conclusion]The molecular information revealed by this study on the mechanism of the broad-spectrum ligand recognition of PxylOBP31 provided a basis for the development of targeted olfactory regulators with precise binding pockets in the protein of P.xylostella.关键词
小菜蛾/气味结合蛋白/同源建模/分子对接/挥发性化合物/结合自由能Key words
Plutella xylostella/odorant-binding protein/homology modeling/molecular docking/volatiles/binding free energy分类
生物科学引用本文复制引用
郭振平,郑贞荧,汪跃航,徐凌,杨广,金文松,蔡立君..基于同源建模与分子对接的小菜蛾PxylOBP31广谱性配体识别分析[J].福建农业学报,2026,41(3):356-364,9.基金项目
福建省科技厅对外合作项目(2022I0009) （2022I0009）
福建省中央引导地方科技发展资金项目(2024L3004) （2024L3004）
福厦泉自主创新示范区协同创新平台项目(2024-P-002) （2024-P-002）
福建农林大学科技创新专项基金项目(KFB25066A) （KFB25066A）
福建省自然科学基金面上项目(2023J01279) （2023J01279）
