Binding energies (kcal mol⁻¹) of compounds with 1EW2 calculated using Maestro Schrodinger^a.

Code	Docking score	Mutated docking score	ΔGCoulomb	ΔGH-bond	ΔGvdW	ΔGbinding
1	−4.25	−3.316	−1.095	−1.18	−24.829	−29.638
2	−4.204	−3.305	−1.716	−1.107	−27.319	−35.359
3	−4.248	−2.759	−9.001	−0.278	−24.221	−36.678
4	−5.434	−3.346	−10.275	−1.871	−19.788	−34.555
5	−5.138	−3.733	−4.752	−2.105	−24.858	−36.747
6	−5.233	−2.587	−6.938	−1.31	−26.177	−38.324
7	−5.877	−4.155	−8.947	−2.305	−23.89	−44.234
8	−6.038	−2.873	−8.513	−2.35	−22.432	−34.942
9	−4.862	−4.30	−5.893	−1.895	−23.563	−36.743
10	−5.263	−3.178	−8.988	−1.738	−25.298	−45.752
11	−5.862	−3.823	−9.303	−2.416	−27.037	−50.023
12	−3.456	−2.538	−0.671	0.000	−22.593	−26.501
13	−3.273	−1.570	−2.883	−0.7	−21.538	−29.806
14	−3.512	−2.425	−3.716	−0.47	−19.181	−27.928
15	−3.47	−2.252	−4.177	−0.7	−21.932	−32.72
16	−3.896	−2.529	−3.487	−1.53	−21.798	−32.733
17	−4.606	−2.553	−4.753	−0.83	−23.993	−33.802
18	−3.843	−2.136	−4.626	−1.198	−22.927	−34.969
19	−4.355	−2.659	−5.127	−1.536	−22.751	−32.449
20	−5.211	−2.312	−7.151	−0.7	−18.916	−35.206
21	−4.113	−3.128	−4.271	−1.334	−26.051	−30.134
22	−4.907	−2.936	−7.534	−2.087	−28.329	−48.103

^aΔG_b inding: binding free energy; ΔG_Coulomb: Coulomb binding energy; ΔG_H-bond: hydrogen bonding energy; and ΔG_vdW: van der Waals forces. All these energies contribute to the binding free energy.