PREDICTION OF PUTATIVE BINDING POCKET FOR CARBOHYDRATES DOCKING IN COMPUTED MODEL OF AN INSECTICIDAL LECTIN-LIKE PROTEIN, ARCELIN FROM INDIAN WILD PULSE LABLAB PURPUREUS

Protein-carbohydrate recognition is a most important form of inter-cell communication that performs key role in many biologically significant processes. The legume lectin family has served as a model system for proteincarbohydrate interactions for several decades. Although there were extensive studies in the protein-carbohydrate recognition using legume lectin molecules, specific studies are not available for legume lectin-like proteins called arcelin. In this study, an attempt was made to reveal the identification of potential carbohydrate binding pocket using different carbohydrates in refined computed model of arcelin isolated from wild legume seed, Lablab purpureus. The four methods viz., LIGSITEcs, PASS, Q-SiteFinder and SURFNET through Meta Pocket Server was used to identify the potential carbohydrate binding pocket for suitable ligand docking. The docking studies revealed that chitotriose (-11.37Kcal/Mol) produced more affinity towards the computed model of L. purpureus arcelin. The identified ligand-chitotriose would thus act as inducer for the molecular action of arcelin. This prediction provides development of potential transgenic L.purpureus plant with arcelin and Chitotriose synthesizing gene for Integrated Pest Management Programme (IPM) against bruchid larvae.