Figure 4.

Ligand-receptor interaction between corticosterone and m11βHSD2. (A) Corticosterone successfully binds to the LBS in m11βHSD2. The similarity between the present docked corticosterone-m11βHSD2 pose and the h11βHSD2 model¹⁶ suggests that the present methods are capable of generating the corticosterone-m11βHSD2 model similar to the reported h11βHSD2 complex. (B) The ligand-receptor interaction plots for the corticosteronem11 βHSD2 model. Ten residues are identified as important residues in the m11βHSD2 model. The bound conformation of corticosterone present in the LBS suggests that it can form a strong hydrogen bond with Tyr226. (C) Ligand-residue interaction energies for the corticosterone-m11βHSD2 model. A negative value indicates that the residue attracts the ligand, while the residue with a positive value repels the ligand. Among the 10 identified residues (Fig. 4B), Ser219, Ala221, Cys228, Phe265 and Trp276 appear to attract the ligand, while Tyr226, Leu229, Tyr232, Lys266 and Leu282 could repel the ligand. The identified 10 residues, including the catalytic triad, would contribute to the stable binding of corticosterone to m11βHSD2.