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. Author manuscript; available in PMC: 2021 Oct 21.
Published in final edited form as: ACS Chem Neurosci. 2020 Sep 30;11(20):3455–3463. doi: 10.1021/acschemneuro.0c00551

Figure 3.

Figure 3.

(A) Room-mean-squares deviation (RMSD) of backbone atoms (black) of CB1R and heavy atoms of O-1860 (red) along with two crucial distances (r1 and r2) indicated in panel C in the MD-simulated CB1R binding with O-1860. (B) RMSD of backbone atoms (black) of CB2R and heavy atoms of O-1860 (red) along with two crucial distances (r1 and r2) indicated in panel D in the MD-simulated CB2R binding with O-1860. (C) A snapshot of the MD-simulated structure of CB1R binding with O-1860 after 100 ns. (D) A snapshot of the MD-simulated structure of CB2R binding with O-1860 after 100 ns. (E) Decomposed per-residue binding energies for residues surrounding O-1860.