Notes on Chymotrypsin (1AFQ)

Chymotrypsin catalyzes the hydrolysis of a peptide bond.  Two parts of chymotrypsin are of interest:  the catalytic triad composed of residues His-57, Asp-102, Ser-195, and the oxyanion hole composed of Gly-193, Asp-194, Ser-195.

For a detailed examination of the hydrolysis mechanism, see:  Stewart, J. J. (2017). An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin. Journal of Molecular Modeling, 23(5), 154, at

Files used in making this examination can be downloaded from