Molecular Docking of Bacillus pumilus Xylanase and Xylan Substrate Using Computer Modeling

Bacillus pumilus xylanase was cloned and sequenced. Based on the tertiary structure that originated from homology modeling, the potential active pocket was searched and ligand-protein docking was performed using relative softwares. The information extracted from the molecular docking was analyzed; several amino acid residues that may play a vital role in the xylanase catalytic reaction were obtained to instruct the further modification of xylanase directed-evolution.