Fig. 1.

The Complementarity Plots (CP_int and CP_dock). The composite figure represents the two variants of the Complementarity Plot CP_int and CP_dock. CP_int (upper panel) is the residue-wise plot, plotting the residue-wise complementarity estimates, S_m vs. E_m [43] for interfacial residues—which is further distributed into three sub-plots (CPint1, CPint2, CPint3) based on their burial of solvent exposure (bur) of the plotted residues. CP_dock (lower panel) is for the whole interface {Sc, EC}. The inner island colored in “purple,” the outer rim in “mauve,” and the rest in “sky blue” corresponds to the “probable,” “less probable,” and “improbable” regions of the plots. The pictorial demonstration is made on the very structure of 6VW1 (i.e., the RBD_Spike–ACE2 complex in CoV-2) displayed at the right-bottom of the composite diagram. The interfacial residues of the ligand (RBD_Spike: cyan cartoon) which are in physical contact with the receptor (ACE2: orange-yellow) are presented as their van der Waal’s dot surfaces colored according to their corresponding residences in CP_int (“probable”: violet, “less probable”: magenta, “improbable”: violet-purple)