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. 2023 Nov 6;8(46):43856–43872. doi: 10.1021/acsomega.3c05785

Figure 1.

Figure 1

Molecular docking results of best-docked structures of ALK WT and I1171N/S/T with ATP from the triplicates were picturized using the Discovery Studio visualizer. We demonstrated the docked 3D cartoon structures of ALK WT-ATP (A), I1171N-ATP (D), I1171S-ATP (G), and I117T-ATP (J), where the ALK structures are represented in the purple cartoon, Zn represented in green CPK, and ATP represented in blue stick with orange color surface mesh wire. The 2D atomic structure illustrated the ATP interaction residues in the WT (B), I1171N (E), I117S (H), and I1171T (K) structures. The 2D structure showed the type of ATP interaction with WT (C), I1171N (D), I117S (E), and I1171T (F). The range of bright green color to fade green color interaction represents the conventional hydrogen bond, van der Waals, and carbon–hydrogen bond. The purple interaction represents π-sigma, whereas the pink interaction represents π-alkyl. The orange color interaction represents attractive charge, π-cation, and π-anion.