Table 2.

Per-residue free energy decomposition for complexes between IVM and importin-α and four SARS-CoV-2 targets (values kcal/mol).

Residue	IMP-IVM	Residue	Nsp9-IVM	Residue	RdRp-IVM	Residue	Spike-IVM	Residue	3CLpro-sub1-IVM	Residue	3CLpro-sub1-IVM
Ser105	−0.287	Leu4	−1.455	Asn543	−0.247			His41	−1.024	His41	−0.769
Thr145	−0.387	Ser5	−0.646	Tyr546	−0.235	Tyr435	−2.686	Met49	−1.691	Cys44	−0.195
Trp184	−4.02	Pro6	−1.293	Ala547	−0.397	Asn436	−0.285	Leu50	−1.997	Met49	−1.776
Asn188	−1.386	Asn96	−0.374	Val557	−0.561	Tyr437	−0.148	His164	0.267	Phe140	−0.569
Cys223	−0.222	Leu97	−2.158	Val588	−0.271	Leu438	−2.051	Met165	−0.885	Leu141	−1.327
Gly224	−0.720	Asn98	−0.149	Ile589	−1.749	Tyr439	−0.179	Leu167	−0.218	Asn142	−1.252
Tyr225	−0.157	Arg99	−2.093	Gly590	−0.847	Leu478	−0.901	Pro168	−0.907	Ser144	−0.662
Arg227	−1.81	Gly100	−1.684	Thr591	−0.568	Gln479	−1.486	Arg188	−0.216	Cys145	−0.502
Asn228	−0.70	Met101	−1.026	Ser592	−0.305	Ser480	−2.576	Gln189	−1.525	His163	−0.191
Trp231	−2.7	Leu103	−2.532	Ser682	−0.136	Tyr481	−0.459	Val303(B)	−0.987	His164	−0.365
		Gly104	−1.192	Gly683	−0.167	Gly482	−0.33	Thr304(B)	−1.671	Met165	−3.634
		Ala107	−0.502	Asp684	−0.212			Phe305(B)	−2.712	Glu166	−2.262
				Ala685	−0.551			Gln306(B)	−0.479	His172	−0.346
				Ala688	−0.317					Val186	−0.173
				Arg858	−0.292					Asp187	−0.443
										Arg188	−0.228
										Gln189	−0.843