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. 2019 Apr 3;24(7):1307. doi: 10.3390/molecules24071307

Figure 3.

Figure 3

Top-scored docking poses of compounds 1j (A,B) and 1m (C,D) in the hAChE active site (PDB ID: 4EY7) [44]. Close-up view for each ligand is presented as three-dimensional (A,C) and two-dimensional (B,D) diagrams, respectively. In A and C—1m and 1j are presented in orange, important amino acid residues in green and the catalytic triad in dark blue. Dashed lines in all figure parts represent crucial intermolecular interactions of different origin (hydrogen bonds–orange lines, π-π/π-cation stacking–pink/purple lines, van der Waal’s interactions and other hydrophobic forces–green lines). Figures A and C were created with The PyMOL Molecular Graphics System, Version 2.0 Schrödinger, LLC. Figures B and D were rendered with Dassault Systèmes BIOVIA, Discovery Studio Visualizer, v 17.2.0.16349, San Diego: Dassault Systèmes, 2016.