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. 2021 Jun 30;120(14):2793–2804. doi: 10.1016/j.bpj.2021.06.016

Figure 2.

Figure 2

(a) Two-dimensional interactions diagram of Nilotinib and ACE2-RBD complex, chains A and E of PDB: 6M0J represent the ACE2 and RBD, respectively. (b) Interactions between the Nilotinib, in the best docking pose, and ACE2-RBD complex characterized by the PLIP web-tool, the dashed black lines show the potential cation-π interactions. (c) The best docking pose of Nilotinib inside the binding pocket. (d) Two-dimensional interactions diagram of SSAA09E2 and the ACE2-RBD complex. (e) Interactions between the SSAA09E2, in the best docking pose, and ACE2-RBD complex characterized by the PLIP web-tool, the dashed black line shows the potential π-stacking interaction, (f) The best docking pose of SSAA09E2 inside the binding pocket. Nonbonded interactions are shown by red-spoked arcs (parts (a) and (d)) and red-dashed lines (parts (b) and (e)). Hydrogen bonds are represented by the green-dashed lines. Nilotinib and SSAA09E2 are shown by the ball-stick representation with light blue and green carbon atoms, respectively. This color scheme for drug molecules is used in figures throughout this article. The mesh surfaces of ligand molecules in parts (c) and (f) show the molecular surfaces of ligands made by rolling a probe ball with the radius of 1.4 Å on the Van der Waals surface of atoms. To see this figure in color, go online.