Table 2.

Effects of key residues and mutations on RBD–ACE2 interaction

Residue	ΔΔΔG (mean)	Mutation with maximum ΔΔΔG		Mutation with minimum ΔΔΔG
SARS-Cov-2 S RBD
G496	4.694	G496W	17.418	G496P	−0.119
G502	2.922	G502P	11.767	G502L	1.601
G476	0.595	G476D	2.273	G476F	0.092
T500	0.299	T500G	1.209	T500W	−0.459
Q498	0.181	Q498D	1.843	Q498I	−1.845
V483	0.004	V483D	0.050		0.000
F497	−0.476	F497G	0.313	F497W	−0.976
G504	−0.245	G504E	0.416	G504W	−0.752
Y495	−0.209	Y495G	0.268	Y495L	−1.184
N501	−0.150	N501Y	4.550	N501E	−2.490
L452	−0.014	L452D	0.667	L452R	−0.395
N343	0.000		0.002		0.000
Human ACE2
D355	2.031	D355Y	7.284	D355G	−0.382
D38	1.858	D38G	2.502	D38N	0.343
Q42	1.392	Q42D	1.748	Q42R	0.069
S19	0.678	S19G	1.119	S19H	0.101
G326	0.514	G326Y	6.967	G326K	−1.108
Q24	0.308	Q24Y	3.353	Q24L	−1.267
L45	0.287	L45N	0.670	L45H	−0.541
Y41	−0.742	Y41W	1.708	Y41P	−1.808
K353	−0.47	K353I	2.737	K353F	−1.937
N330	−0.44	N330D	0.471	N330F	−1.326
E75	−0.077	E75D	−0.03	E75K	−0.179
K26	−0.052	K26R	0.021	K26D	−0.251

Note: The residues with the largest or smallest ΔΔΔG means and mutations with the largest or smallest ΔΔΔG values in all predictions are shown as bold fonts.