Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site

Table 3

Thermodynamics of binding for the 5 complexes of ALR2 calculated using MM-PBSA.

PDB ID	Δ𝐺ele	Δ𝐺vdW	Δ𝐺ele-int	Δ𝐺non-polar	Δ𝐺ele-MM	Δ𝐺bind^∗	𝐺bind^∗
						(With water)	(Without water)
1T40	5.97	−48.31	14.96	−5.67	20.93	−25.24	−21.29
1Z89	−6.92	−44.85	36.83	−4.94	29.91	−53.71	−49.73
2FZ8	5.66	−51.96	21.49	−6.07	27.16	−18.77	−16.23
3H4G	11.81	−45.37	17.53	−5.69	29.34	−44.16	−36.60
3G5E	22.7	−46.89	4.79	−5.44	27.49	−17.55	−14.22

^∗Estimated by MM-GBSA program of Prime module implemented in Schrodinger maestro package.