Figure 3

Example of docking poses of selected compounds. (A) C33; (B) C35; (C) C38; (D) C41; (E) C44; (F) C48; (G) C50; (H) C53; (I) C54. The protein is shown in cartoon (Hbα: pink; Hbβ: light blue; PDB ID 3P5Q), the ligands in green capped sticks, hydrogen bonds are shown as black dashed lines.