Fig. 3: Conformational changes of EsaDc in MD simulations.

a Conformational changes of finger loop during the binding process of EsaG to EsaDc. EsaG is colored in purple; the ββα-metal finger is colored in brown and the rest part of EsaDc in cyan. The residues on and around the finger loop are highlighted in expanded view with their side chains shown as stick presentation. The magnesium ion is shown as green sphere, and the coordinated waters are shown as red spheres. b, c PCA analysis for probability distribution of REST2 sampled EsaDc conformations in absence (b) or presence (c) of EsaG. The representative structures from high distributed popularity are shown in cartoon.