Table 5.

Per-residue based decomposition of binding free energy for the complex of remdesivir, EGCG, TF3, TF2a and TF2b with the SARS-CoV-2 RdRp.

Residue	TvdW	Telec	Tpol	Tnp	Tside_chain	Tbackbone	Ttotal
RdRp/Remdesivir
Asp761	1.05	−21.73	18.81	−0.14	−1.82	−0.19	−2.01
Lys798	−2.74	−4.28	5.74	−0.47	−1.76	0.01	−1.75
Pro620	−1.42	−1.15	1.16	−0.18	−1.26	−0.33	−1.59
Asp760	−0.57	−4.27	4.24	−0.12	−0.20	−0.52	−0.72
Arg553	−2.07	−3.71	5.61	−0.51	−0.76	0.08	−0.68
RdRp/EGCG
Asp452	1.65	−16.48	9.85	−0.08	−5.15	0.09	−5.06
Arg553	−3.83	−4.84	6.59	−0.59	−2.68	0.01	−2.67
Pro620	−1.64	−0.41	0.51	−0.33	−1.62	−0.25	−1.87
Asp618	0.49	−8.14	6.66	−0.09	−1.13	−0.05	−1.08
Lys621	−2.26	−5.12	6.92	−0.50	−0.87	−0.09	−0.96
RdRp/TF3
Asp761	2.52	−30.13	22.11	−0.25	−5.54	−0.21	−5.75
Arg836	−0.83	−14.95	12.29	−0.37	−3.85	−0.01	−3.86
Arg555	−5.80	−4.00	7.29	−0.70	−2.98	−0.23	−3.21
Thr556	−0.20	−3.96	2.44	−0.13	−0.21	−1.64	−1.85
Ile548	−1.03	−0.08	0.12	−0.13	−0.65	−0.47	−1.12
Ser814	−1.67	0.09	0.78	−0.08	−0.48	−0.40	−0.88
Val557	−0.65	−0.16	0.17	−0.24	−0.65	−0.23	−0.88
RdRp/TF2b
His816	−3.00	−0.81	1.69	−0.32	−1.63	−0.81	−2.44
Asp833	−1.29	−0.23	0.46	−0.18	−0.21	−1.03	−1.24
Tyr877	−0.92	−2.06	2.06	−0.27	−0.43	−0.76	−1.19
Glu811	0.22	−9.24	8.11	−0.13	−2.07	1.03	−1.04
His810	−1.88	−0.41	1.66	−0.34	−0.10	−0.85	−0.95
Tyr831	−1.51	−0.36	1.19	−0.13	−0.21	−0.60	−0.81
Asn815	−0.60	−0.27	0.09	−0.01	−0.25	−0.54	−0.79
RdRp/TF2a
Asp618	2.63	−20.71	13.40	−0.17	−4.84	−0.01	−4.85
Arg553	−3.80	−6.52	7.55	−0.69	−2.68	−0.78	−3.46
Lys551	−2.23	−0.80	2.23	−0.45	−0.84	−0.41	−1.25
Arg555	−1.33	−0.62	1.05	−0.27	−1.12	−0.05	−1.17
Glu167	0.42	−6.82	5.92	−0.12	−0.61	0.01	−0.60