FIGURE 3.

Comparison of catalytic hypotheses derived from interpretation of pistol X-ray crystal structures, 5K7C (Ren et al. 2016) and 5KTJ (Nguyen et al. 2017), and recent functional data (Neuner et al. 2017), as well as refined in the current work with MD simulation that considers all available structural and biophysical data sets. Discussion of the most recent structural and functional data (Wilson et al. 2019) that appeared during an initial review of this manuscript is deferred to a special section of the Discussion.