Table 2.

Binding energies from AutoDock Vina.

Vina Score from Ensemble Docking
Structure	Vina Score (Kcal/mol)
Replicate (Chain)	Min.	Max.	3rd Quartile
1 (A)	−7.20	−4.80	−5.40
1 (B)	−8.10	−5.10	−5.80
2 (A)	−7.40	−4.70	−5.20
2 (B)	−7.30	−5.20	−5.90
3 (A)	−6.70	−4.90	−5.40
3 (B)	−8.00	−5.20	−6.00
Average	−7.45	−4.98	−5.62
Estimated Binding Free Energy by Vina
PDB ID	Vina Score (Kcal/mol)
4N0S	−5.102
6YRI	−4.273