Table 3b.

Docking analysis of native and nonsynonymous stabilizing mutants of S-protein with ACE2 receptor using HADDOCK.

Protein Type	Domain	Haddock Score	Van der waal energy (Kcal mol−1)	Electrostatic energy (Kcal mol−1)	Desolvation energy (Kcal mol−1)	Restraints violation energy (Kcal mol−1)	Buried surface area (A °2)
Native-ACE2	–	−123.5 ± 13.2	−51.8 ± 3.3	−374.5 ± 80.4	−10.3 ± 3.7	134.0 ± 27.6	2099.9 ± 186.4
H49Y-ACE2	NTD	−136.5 ± 6.7	−50.8 ± 5.5	−450.8 ± 19.9	−6.4 ± 4.2	108.8 ± 37.7	2278.1 ± 100.4
S50L-ACE2		−131.3 ± 10.3	−55.0 ± 2.2	−381.8 ± 44.3	−10.8 ± 2.7	108.0 ± 22.7	2232.6 ± 166.2
N501Y-ACE2	RBD	−136.3 ± 6.3	−61.5 ± 4.9	−406.1 ± 23.8	−2.6 ± 2.4	90.8 ± 30.6	2128.1 ± 109.5
D614G-ACE2	Linker	−128.2 ± 12.0	−45.8 ± 7.5	−427.7 ± 26.5	−6.9 ± 4.1	99.4 ± 43.2	2135.1 ± 87.8
A845V-ACE2	S2	−127.7 ± 4.7	−43.9 ± 6.4	−434.2 ± 47.7	−9.0 ± 5.2	120.7 ± 19.4	2213.1 ± 90.2
P1143L-ACE2		−125.9 ± 17.1	−47.2 ± 7.5	−398.4 ± 82.8	−9.5 ± 3.2	105.2 ± 47.0	2119.3 ± 118.2