Table 1.

XP-score, Prime-MMGBSA-based binding free energy and ligand-interacting amino acids

Compounds	Glide XP/MM-GBSA score (Kcal/mol)	Interacting residues in H-bond interaction	Other type of molecular interactions
ChemDiv_D658-0159	−8.59/−61.67	Asn142, Gly143, Glu166	Thr25, Leu27, Asn142, Met165, Gln189 (Hydrophobic) Glu166 (Salt bridge)
ChemDiv_F431-0433	−8.96/−62.85	Gly143, Glu166, Thr190	Thr25, His41, Met165, Gln189 (Hydrophobic)
Enamine_Z3019991843	−8.44/−58.86	Asn142, Gly143, Gln189	Thr25, His41, Met165, Glu166, Asp187 (Hydrophobic)
Asinex_LAS_51389260	−8.49/−61.06	Thr26, His41, Tyr54, Glu166	Met165, Glu166, Gln189 (Hydrophobic)