Table 9.

The best poses of the keto-oxime, keto-hydroxylamine, and hydroxyl-oxime tautomers of molnupiravir inside the binding sites of the listed proteins.

Protein	PDB Code	Keto-oxime	Keto-hydroxylamine	Hydroxyl-oxime
Main protease (Mpro)	6LU7	−6.60	−7.00	−7.30
Papain-like protease (PLpro)	6WUU	−7.50	−7.40	−7.40
Nonstructural protein 3 (Nsp3_range 207–379-AMP)	6W6Y	−6.90	−7.20	−6.90
Nonstructural protein 3 (Nsp3_range 207–379-MES)	6W6Y	−8.10	−7.90	−7.80
Helicase (Nsp13)-adp	6JYT	−6.30	−6.50	−6.20
Helicase (Nsp13)-ncb	6JYT	−6.80	−6.90	−6.60
RdRp-RTP	7BV2	−9.90	−7.50	−9.30
RdRp-RNA	7BV2	−7.00	−6.60	−6.80
Nsp14 (ExoN)	5C8S	−6.80	−7.00	−6.60
Nsp14 (N7-MTase)	5C8S	−7.50	−7.80	−7.80
Nsp15 (endoribonuclease)	6WLC	−6.30	−6.40	−6.50
Nsp16 (GTA site)	6WVN	−7.70	−7.70	−7.60
Nsp16 (MGP site)	6WVN	−6.30	−6.10	−6.10
Nsp16 (SAM site)	6WVN	−7.60	−7.30	−7.40
N protein (NCB site)	6WXD	−6.90	−7.20	−6.80
Spike protein, RBD (Native)	6M0J	−5.75	−5.91	−5.18
Spike protein, RBD (Mutated)	6M0J	−5.88	−5.85	−5.74