Fig. 9

a, b 3D and 2D molecular docking results, respectively, for the co-crystallized of (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol (SQS) in SphK1. a Alkyl and pi-alkyl were removed, and the surface was optimized to atom charge. b 2D interaction diagram showing SQS docking pose interactions with the enzyme, including two amino acids ASP 178 and LEU 268 through attractive charge and conventional hydrogen bond, respectively. The figure was drawn by using MOE.2015 and Discovery Studio Visualizer