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. Author manuscript; available in PMC: 2011 Aug 1.
Published in final edited form as: Bioorg Med Chem. 2010 Jun 22;18(15):5475–5482. doi: 10.1016/j.bmc.2010.06.054

Figure 2.

Figure 2

JWH-324 (20), JWH-342 (21) and JWH-441(8) are shown here docked at a model of the CB2 activated (R*) state. The view in each case is from the lipid bilayer, between TMH2 and TMH7 (TMH1 has been omitted for clarity). (A) For JWH-324 (20), in addition to Van der Waals interactions with residues that line its binding site, the ligand can form a hydrogen bond with S7.39 (O-O distance = 2.62 Å; O-H--O angle = 170°). The total interaction energy for JWH-324 (20) at CB2 R* was found to be -36.3 kcal/mol. (b) For JWH-342 (21), the ligand can form a hydrogen bond with S7.39 (O-O distance = 2.62 Å; O-H--O angle = 168°). Although JWH-342 (21) incurs a higher energy expense relative to JWH-324 (20) to dock with CB2 R*, JWH-342 (21) compensates for this higher energy expense with greater Van der Waals interactions, particularly with S6.58 and A7.36, leading to an overall interaction energy (-37.3 kcal/mol) that is just slightly better than that of JWH-324 (20). (c) For JWH-441(8), in addition to Van der Waals interactions with residues that line its binding site, the ligand can form a hydrogen bond with S7.39 (O-O distance = 2.67 Å; O-H--O angle = 171°). The total interaction energy for JWH-441(8) at CB2 R* was found to be -32.6 kcal/mol.