Structural Insights and Ligand Binding Site Analysis of Prolyl Endo-Protease (PEP): A Promising Insecticide Targeting Eurygaster integriceps (Sunn Pest)

Prolyl Endo-Protease (PEP) is one of the crucial enzymes found in the salivary gland of Eurygaster integriceps . This study reveals PEP structure via in silico methods. BLAST was performed on the sequence to find the most appropriate template. The model of the 3D structure was made using the template and quality evaluation was performed for all models. The determination of ligand binding sites as well as the refinement of the 3D structure was performed. In the topology model presented here, this protein doesn’t have any transmembrane region. Five pockets on protein surfaces were obtained using the GHECOM server. COFACTOR software is used for finding ligand binding sites indicating the involvement of conserved residues, especially 173, 472, 475, 553, 554, 599, 644, 645, and 681 in the ligand binding site. Overall, this study provides detailed information, which can be helpful in designing highly efficient pesticides by inhibiting the Eurygaster integriceps proteases.