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

Table 2

IC₅₀ and calculated binding free energy for ALR2 crystal structure complexes.

S.No.	PDB ID	Structure	IC50 (μM)	Δ𝐺bind
1	1T40		0.0110	−33.88
2	1Z89		0.0010	−22.24
3	2FZ8		0.0031	−35.22
4	3H4G		0.5700	−31.02
5	3G5E		0.0050	−29.17