Table 4b.

MM-GBSA binding free energy (ddG) score using HawkDock, number of Hydrogen bonds and binding site residues of native and stabilizing nonsynonymous mutants of S-protein and ACE2 receptor.

Protein Type	Domain	MM-GBSA Binding free energy (kcal/mol)	No of HBONDS	Binding site residues of S protein	Binding site residues of ACE2 protein
Native-ACE2	–	−60.8	13	Arg403, GLU406, LYS417, VAL445, TYR453, GLU484, GLN493, SER494, GLY496, THR500, ASN501, TYR505	GLU23, ASP30, LYS31, HIS34, GLU35, ASP38, GLN42, LYS74, GLU75, GLN76
H49Y-ACE2	SP	−73.06	17	ARG403, GLU406, LYS417, VAL445, GLY446, TYR453, GLU484, GLN493, SER494, GLY496, GLN498, THR500, ASN501, GLY504	ASP30, LYS31, HIS34, GLU35, ASP38, GLN42, LYS68, LYS74, GLU75, GLN76
S50L-ACE2		−80.89	15	ARG403, GLU406, VAL445, GLY446, TYR 453, GLU484, TYR489, GLN493, SER494, GLY496, GLN498, THR500, ASN501	ASP30, LYS31, HIS34, GLU35, ASP38, GLN42, LYS68, LYS74, GLU75, GLN76, MET82
N501Y-ACE2	RBD	−66.53	13	ARG403, ASP405, LYS417, TYR421, TYR453, LEU455, ALA475, GLU484, PHE486, GLN493, GLY502	ASP30, LYS31, GLU35, ASP38, GLN42, TRP48, ASN61, LYS68, GLU75, GLN325, ASN330, LYS353
D614G-ACE2	Linker	−79.81	16	ARG403, GLU406, LYS417, TYR421, TYR453, GLU484, GLN493, GLY496, GLN498, THR500, ASN501	SER19, GLU23, ASP30, LYS31, HIS34, GLU35, ASP38, LYS74, GLU75, GLN76, LYS353
A845V-ACE2	S2	−63.05	13	ARG403, GLU406, LYS417, GLU484, GLN493, SER494, GLY496, THR500, ASN501, TYR505	ASP30, LYS31, HIS34, GLU35, ASP38, LYS68, LYS74, GLU75, GLN76
P1143L-ACE2		-68.62	15	ARG403, GLU406, LYS417, TYR449, TYR453, GLU484, GLN493, SER494, GLY496, GLN498, THR500, ASN501	ASP30, LYS31, HIS34, GLU35, ASP38, LYS68, LYS74, GLU75, GLN76, LYS353