Fig. 2.

Results from computations on the complex of COMT, AdoMet, Mg²⁺, and the anion of 2-hydroxyphenol. (A–C) Results from classical MD simulations. The distribution of both the S–C–O angle and the C–O distance increase in the order WT < Y68F < Y68A. (D–F) Results from the expanded ab initio analysis on WT, Y68F, and Y68A, respectively. The methyl donor-to-acceptor distance increases from the value in WT (2.87 Å) to 3.01 and 3.09 Å in Y68F and Y68A, respectively. At the same time, the bond length between the carbon of the methyl group and sulfur in the cofactor AdoMet decreases from 1.87 Å for WT to 1.86 Å and 1.85 Å for Y68F and Y68A, respectively.