Under the induced fit hypothesis, enzyme structure is changed to fit substrate and is recovered to its original form after catalysis occurred. This phenomenon resembles elastic body motion so that spring model is proposed to analyze mechanical change of enzyme. This modeling method uses 2 forms of pdb files, apo and holo form of enzyme structure, to analyze the forces by substrate binding. Validation was performed from the data of bacteriophage T4 lysozyme, HIV-1 protease and Candida antarctica lipase B.Spring model was used with the aim of activity enhancement for the selection of target mutation sites. It was discovered that some mutations showed enhancement of activity at the forced region in bacteriophage T4 lysozyme. The mutants of Candida antarctica lipase B showed about 4 times enhanced activity when flexible amino acids were introduced into the forced region. In the saturation mutagenesis of the residue having the highest torque value using Bacillus circulans xylanase, it was shown that activity was increased about 1.6 times without stability loss. The details will be explained and discussed.

Novel model for understanding mechanical forces of enzyme and its application to enhance enzyme activity and stability

243rd National Meeting (2012)

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