Table 2.

The protein residues that formed hydrogen bonds with the lead ligands at each time point of the D.E. Shaw SARS-CoV-2 PL^pro MD simulation trajectory are provided.

	1 μs	2 μs	10 μs	20 μs	50 μs	100 μs
GRL-0617	None	Y273, G163	Y273, G271	Y264	D164, Y273, D302	Y264
Rutin	L162, G163, D164, R166, Y273, G266	Y273, D164, E167, K157, C155, Y171	Y264, Y268, Q269, T301, R166, D164	Y273, D164, R166, G266	N267, Y273, G163, D164, R166	D164, G163, Q269, N267, G266, Y264
Cyanidin-3-O-glucoside	G163, D164, G266	N267, Y268, Q269, E161, E167	G271, Y268, L162, D164	Q269, G271, Y273, D164	K157, R166	Q269, N267, G266, Y264, R166, A246
Hypericin	R166, Y273, G163, Y268	K157, L162, N267, R166	Y273, R166, Y264	D164, R166, Y273	K157, R166, E167	Y268, R166