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. Author manuscript; available in PMC: 2012 Sep 18.
Published in final edited form as: Int Immunopharmacol. 2011 May 1;11(9):1303–1310. doi: 10.1016/j.intimp.2011.04.013

Fig. 6. 3D model of the putative interaction of cannabinoid ligands with CB2 receptor determined by Surflex-Dock and MD/MM calculations.

Fig. 6

(A) The predicted binding pocket surrounded by known binding residues. (B) The agonists WIN55212-2 (green color) and CP55940 (orange) are located in the amphipathic CB2 receptor binding pocket. As illustrated, WIN55212-2 interacts with W194 and Y190 via hydrogen bonding and also forms significant π-π stacking interactions between the naphthyl ring and the aromatic microdomain clustered by W194, F197 and W258.(C) The CB2 antagonist SR144528 (purple) has similar π-π stacking interactions but possesses a different H-bonding interaction with Ser165. A different docking pose was also observed for SR144528 (D).