TABLE 1.

Binding of knowledge-based reference molecules to estimate minimum binding energy

Molecule name	Docking score	MM/GBSA ΔGbind (kcal/mol)	Important residue interactions
Phosphatidylethanolamine	−3.648	−62.39	H bond (Lys795, Ser803), salt bridge (Asp808)
Phosphatidylcholine	−1.231	−51.883	H bond (Lys790, Lys795), salt bridge (Lys790)
FAD	−6.764	−50.823	H bond (Pro807, Lys814, Ile788), salt bridge (Lys814)
Phosphatidyl-l-serine	−4.847	−42.266	H bond (Thr791), salt bridge (Lys790)