Extended Data Fig. 5: Docking poses of different cannabinoid receptor agonists and MD validation.
From: Crystal structures of agonist-bound human cannabinoid receptor CB1
a–f, The r.m.s.d. values of ligand heavy atoms show that the docked poses are stable during the 1 μs molecular dynamics simulations: Δ9-THC (a), AEA (b), JWH-018 (c), HU-210 (d), 2-AG (e), WIN 55,212-2 (f). g, h, j, k, The poses of HU-210 (g), JWH-018 (h), 2-AG (j) and WIN 55,212-2 (k) are shown. i, The superimposition of HU-210 (yellow sticks) and HU-211 (blue sticks) in the binding pocket. The binding pose of HU-210 explains why HU-211, the enantiomer of HU-210, failed to stimulate CB1 because superimposed HU-211 on HU-210 shows severe clashes with H1782.65 in CB1.
