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Your Position :Home->Past Journals Catalog->2019年56 No.2

Homology modeling of the odorant binding protein AglaOBP12 of Anoplophora glabripennis and its molecular docking to the host plant volatile cis-3-hexenyl acetate
Author of the article:ZHAO Xin-Min** LI Tao-Tao PENG Xiao-Yun LIU Shi-Quan
Author's Workplace:Hunan Provincial Key Laboratory of Dark Tea and Jin-hua, School of Materials and Chemical Engineering, Hunan City University, Yiyang 413000, China
Key Words:Anoplophora glabripennis; odorant binding protein; AglaOBP12; cis-3-hexenyl acetate; homology model; molecular dockin
Abstract:[Objectives]  To investigate the binding mechanism between the Anoplophora glabripennis odorant binding protein AglaOBP12 and the host plant volatile cis-3-hexenyl acetate. [Methods]  The three dimensional structure of AglaOBP was predicted by homology modeling. Two mutants were obtained by virtual amino acid mutation, and the binding mode of AglaOBP12 with cis-3-hexenyl acetate was analyzed with the Molegro Virtual Docker program. The model was evaluated by GMQEQMEANRamachandran plot and Verify-3D. [Results]  AglaOBP12 has six helical structures that shape a hydrophobic pocket. Three disulphide connections in various helices caused by six conserved cysteines could be conducive to maintaining structural stability. The hydrophobic residues in the C terminus located at the export of the pocket restrained the ligand in the binding site. Cis-3-hexenyl acetate was bound in the hydrophobic pocket, and its carbonyl oxygen atom formed a hydrogen bond with Asn123 of AglaOBP12. Cis-3-hexenyl acetate was closer to the export in mutant N123A. Phe135 of AglaOBP12 was related to the hydrogen bond. No hydrogen bond was found between the ligand and the mutant F135E/ L136E/V1237E. Both docked mutants had less negative potential energy than the wild type. [Conclusion]  Cis-3-hexenyl acetate was located in the hydrophobic pocket ofAglaOBP12 and formed a stable complex with a hydrogen bond with Asn123. Asn123 and the hydrophobic residues in the C terminus play an important role in binding the host plant volatile cis-3-hexenyl acetate.
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