Computational modelling and protein-ligand interaction studies of SMlipA lipase cloned from forest metagenome

The understanding of the 3-dimensional enzyme structure is important for the point of protein engineering and applications. Computer-based molecular modelling is a vital tool for theoretical predication of enzyme activities and finding their substrates and inhibitors. SMIipA lipase was cloned from forest soil metagenome and characterized as broad spectrum enzyme with high stability in various organic solvents. In the present study, to understand the mechanism of SMIipA lipase and to identify the key residues involved in enzyme-substrate interaction, three dimensional-computational model of SMIipA has been generated and validated for stereo-chemical and amino-acid environment quality using appropriate programs, and further validation of the active-site architecture was achieved by performing docking studies with different ligand. The three dimensional structure created here provide a new understanding of the ligand preferences and their interaction with protein. (C) 2016 Elsevier Inc. All rights reserved.