Bioinformatics and Molecular Docking Study of β-Glucosidase J384W Locus Mutation
Keywords:
β-glucosidase, Site-directed mutation, Bioinformatics, Molecular dockingAbstract
To improve the conversion efficiency of ginsenoside Rb1 by β-glucosidase, the key regions and sites involved in substrate recognition and binding were obtained through molecular docking during the conversion of ginsenoside Rb1 by β-glucosidase. The J384 site was subject to site-directed mutation to W384, and the physicochemical properties, hydrophilicity/hydrophobicity, transmembrane regions, and secondary/tertiary structures of the wild-type and mutant enzymes were compared using bioinformatics. The results showed that modifying the internal structure of the enzyme increased the number of binding sites and enhanced overall stability. The mutant enzyme was more likely to spontaneously bind to ginsenoside Rb1 than the wild-type enzyme, with a minimum binding energy of -9.02 kJ/mol.
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