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. 2012 Mar 21;7(3):e33728. doi: 10.1371/journal.pone.0033728

Figure 5. Docking poses of different ligands in Src kinase ATP binding pocket.

Figure 5

Shown are snapshots of (A) Saracatinib,(B) Isopraeroside IV, (C) 9HFG, and (D) aurantiamide during docking simulation with Src kinase. Purple and blue surfaces are added to denote the small lobe (267–337) and large lobe (340–520) of Src kinase, respectively. Hydrogen bonds are shown as dotted green lines and pi-interactions are shown in orange. (A) Pi-interactions with Lys273 and Lys295 are critical for Saracatinib. (B) Isopraeroside IV docks to the outer region of the ATP binding pocket via H-bonds at Ser345 and Asp348. (C) 9HFG structure enables docking in the inner regions of the ATP binding pocket, forming H-bonds with Lys295 and Asp404. (D) Similar to Saracatinib, aurantiamide forms pi-interactions with Lys295, in addition to H-bonds with Ser345 and Asp348.