| Abstract: | Using quantum chemistry CNDO/2 method the mechanism of reaction of polysaccharides with lysozyme was investigated. The molecule of acetal (H3C-O-CH2-O-CH3) was taken as the simplest substrate model. In the framework of the simple model the influence of interaction of the substrate with Glu-35 and Asp-52 on activation of the substrate is described. It is essential that for the maximum activation of the bond broken the optimum (but not the most energetically advantageous) arrangement of Glu-35 should be realized. The optimum arrangement of the amino acid residues of the enzyme should also be realized for the liberation of the groups which took part in the reaction, only one degree of freedom being actual in this process, and the motion of the system occurs along this degree of freedom. It was shown that substrate distortion could cause its activation. |
