Figure 2. H–bond formations in different states.

A quantitative comparison of H–bond formations in percentages for residues located at the α/β–interface of ligand–free (LF; blue bars) and ligand–bound–reference (LBR; red bars) dimeric units obtained from the molecular dynamics (MD) simulations of the TRPS complex. The formation of the H–bonds between α– and β–interfacial residues is given in (a), while (b) shows the formation of the H–bonds of the α– and β–interfacial residues within α– and β–subunits, respectively. The x–axis is labeled with the interacting pair of residues; the α–residues are labeled green and the β–residues are black.