Table 3.

Decomposition of binding free energy into contributions from individual residues^a.

Residue	EvdW	Eelec	Gpol	Gnp	Gside_chain	Gbackbone	Gtotal
3CLpro/α-ketoamide
Met165	−2.95	−1.82	1.30	−0.23	−2.03	−1.67	−3.70
Leu27	−2.05	−0.47	0.23	−0.18	−1.79	−0.68	−2.47
His164	−1.80	−4.15	3.70	−0.09	−0.31	−2.03	−2.34
His41	−2.04	−2.49	2.43	−0.22	−2.18	−0.14	−2.32
Glu166	−3.10	−4.14	5.99	−0.51	−0.37	−1.39	−1.76
Cys145	−1.86	−0.56	1.26	−0.16	−1.08	−0.24	−1.32
Pro168	−1.07	−0.02	0.13	−0.23	−0.79	−0.40	−1.19
His163	−0.54	−2.98	2.56	−0.06	−0.96	−0.06	−1.02
3CLpro/Z31792168
Met165	−2.11	−1.07	0.82	−0.20	−1.47	−1.09	−2.56
His163	−0.37	−2.86	1.74	−0.03	−1.43	−0.09	−1.52
His164	−0.95	−2.24	2.12	−0.08	−0.23	−0.92	−1.15

^aEnergetic contributions from the van der Waals (E_vdW) and electrostatic interactions (E_elec) as well as polar (G_pol) and nonpolar solvation energy (G_np) and the total contribution of given residue (G_total) for SARS-CoV-2-inhibitor complexes are listed. G_{side_chain} and G_backbone represent the side chain and backbone contributions. Only residues with | ΔG | ≥ 1.0 kcal/mol are shown. All values are given in kcal/mol.