Fig. 3

Engineering AsqJ to catalyze turnover of modified surrogates. a Non-covalent interaction densities (purple surfaces) between His-134 and the methylated substrate/non-methylated surrogate for wt and V72I-mutant AsqJ prior to the first PCET reaction. b Snapshot from a QM/MM MD simulation of AsqJ. The QM region is shown in colored licorice and link atoms are depicted in purple, and Val-72 is shown in gray licorice. c The stacking distance (r) between His-134 (CD2) and the substrate (C1′) in presence of the methylated substrate and the non-methylated surrogate after the first PCET reaction. d The stacking distance (r) in presence of the methylated substrate and the non-methylated surrogate for wt and V72I-mutant AsqJ before the first PCET reaction. The simulations were performed using both QM/MM MD simulations (c) and classical atomistic MD simulations (d) to explore different timescales