Fig. 3

(A) Binding site area with a transparent surface predicted by DoGSiteScorer is shown above in the Figure. (B) A complex with all of the ligands in the binding site of receptor is displayed drawn via PyMol v3.6. The 2D interactions of top 2 selected ligands for MD simulations drawn by Discovery studio client 2025 (CID: 145242255, CID: 51535944).