Figure 5

Networks of interactions between C/5 mC pyrimidine rings and wt hAID/N51A mutant catalytic pockets within the four enzyme:substrate complexes: (a) wt hAID:C, (b) wt hAID:5 mC, (c) N51A:C, and (d) N51A:5 mC. Different colors represent individual amino acid residues that form catalytic pockets of the tested enzymes. Atoms involved in the particular interactions with the substrate are indicated. VdW interactions are marked by dashed lines. H-bonds are marked by blue lines. The red line represents a hypothetical H-bond whose existence is determined based on the postulated mechanism of the deamination reaction. The distances between interacting atoms are expressed in Å as mean values from the distances measured for all individual frames of the MD trajectories.