Figure 6
From: Novel small molecule 11β-HSD1 inhibitor from the endophytic fungus Penicillium commune
Low-energy binding conformations of compound 3 bound to 11β-HSD1 generated by virtual ligand docking. Compound 3 as the ball-and-stick model showing carbon (yellow), hydrogen (grey), oxygen (red) and Nitrogen (blue) atoms.
(A) Compound 3 was observed to occupy the active site with significant scores of ICM docking score and IMC docking mfScore and adopted a conformation similar to that of known inhibitors. (B) Compound 3 had the ability to form key hydrophobic interaction with residues Leu126, Tyr177, Tyr183 and Leu171.
