Table 2.

Binding energy and amino acid residues involved in the interaction between different ligands with VKOR.

Ligand	Amino acids involved in non-hydrogen interactions	Amino acids involved in hydrogen bonding	ΔG (kcal/mol)
NAPQI	Ala26, Lys30, Phe55, Gly60, Ser79, Ser81, Leu120, Leu124 Cys135, Val154	Asn80	–6.5
NAC	Ala26, Phe55, Gly60, Ser79, Leu120, Ser81, Cys135	Asn80, Thr138	–4.4
Acetaminophen	Lys30, Gly60,Ser56, , Ala31, Arg33, Ala34, Tyr39, Ser57, Arg58, , Arg61, Gln78	–	–6.0

NAPQI, N-acetyl-para benzoquinone imine; NAC, N-acetyl cysteine. The bold and the italic styles are representative of the similar and dissimilar amino acids involved in the binding with hVKOR model between NAPQI and NAC or acetaminophen.