Fig 5. FhCL3-C34 interactions from MD simulations.

Structure of the three most populated clusters for FhCL3. Left panels: C34 structure is represented in balls and sticks. Residues belonging to sub-sites involved on complex formation are represented in beads and colored in red (S₂) and yellow (S₃). Residues outside the active site pockets involved on complex formation are translucent (light blue). Catalytic dyad is depicted by VDW. Right panels: 2D diagram of interactions between C34 and FhCL3 for each cluster generated using LigPlot+. C34 is shown in violet. Protein residues involved in non-polar contacts are represented as red semicircles with radiating spokes and their names colored according to left panels. A hydrogen bond (green dashed line) is shown together with its distance value (green).