. Author manuscript; available in PMC: 2013 Dec 21.

Published in final edited form as: ACS Chem Biol. 2012 Sep 14;7(12):1975–1983. doi: 10.1021/cb300392z

Table 1.

CYM-5541 binding energetics to S1P₃ WT and mutants.

Receptor	Glide Score (XP^*)			Relative Binding Free Energies^***
Receptor	WT	W256L/W269L	F263L	WT	W256L/W269L	F263L
S1P3	−12.15	−10.20	−8.13^**	−44.02	−42.99	−36.89
S1P1	−9.79	−9.04	-	−40.04	−37.66	-

XP score was chosen because hydrophobic interactions are dominant for CYM-5541.

^**

Docking score of the S1P₃ WT pose of CYM5541 after minimization: The exact WT pose was invalid (i.e. interferes with Tyr92).

^***

Computed using MM-GBSA (includes ligand and receptor strain).