Table 3 The docking scores, interaction energies and binding affinity of the substrate obtained from the MOE-DOCK 2008.10 and the ASEDock simulation

Molecular weight

ASEDock Score

MOE-Dock Score

E_int (Kcal mol^-1)

Affinity (pKi)

Distance between the protein (Tyr176 OH group) and the ligand thioester oxygen atom (Å)

Distance between the protein (Glu220 COOH group) and the ligand thiol group (Å)

Distance between C4 of NADPH and the thioester carbonyl carbon of the substrate (Å)