Paxlovid: Mechanism of Action, Synthesis, and In Silico Study

Table 2

Residue and ligand atom interactions with the bond type and energy in 3CL^pro complexes.

Complex	Residue	Ligand atom	Bond type	Energy
3CL^pro-PF	Cys145	O2	Hydrogen	−5.04
	Cys145	H9	Hydrogen	−5.04
	Glu166	O3	Hydrogen	−4.41
	Gln189	H2O	Hydrogen	−3.01
3CL^pro-rit	His41	H6	Arene	−3.0
	Gly143	O3	Hydrogen	−2.2
	Pro168	Thiozyl group	Arene	−0.8
	Thr190	S2	Hydrogen	−0.8