Fig. 5

Molecular docking results of AA3 A, aesculin, aesculetin B, berberine, palmatine, coptisine, and epiberberine C in the binding sites of JAK3 with the lowest calculated binding energy conformations. In the 2D images, polar and nonpolar residues in the active site of JAK3 are shown in purple and green, respectively. Hydrogen bonds in the sidechain and backbone are shown in red and blue arrows, respectively; the arrows point to the H-acceptor. The π-H interactions are marked with a red line and an arene-H label. The metal contact interactions are shown with a purple line. In the 3D images, the carbon atoms of the compounds are shown in yellow, and other atoms (e.g., oxygen, nitrogen, and sulfur atoms, etc.) are shown in blue. The amino acid residues of the JAK3 proteins that interacted with the compounds are shown in green. The formation of hydrogen bonds and π-H and π-π interactions are shown by a red dotted line