Figure 2.

Docking model of the carbocyclic analogue 4b and pachastrissamine (1). (A) The overlay of the proposed binding model of carbocyclic analogue 4b (blue) and X-ray complex sphingosine (gray). A water molecule is shown as a red sphere. The direct H-bonds and water-mediated H-bonds are shown as green and blue dashed lines, respectively. The ligand binding surface of the binding pocket was colored according to hydrophobicity (brown: hydrophobic, blue: hydrophilic); (B) The overlay of the proposed binding model of 4b (blue) and 1 (orange). Hydrophobic interaction with Phe192 is shown as a pink dashed line.