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. 2013 Dec;84(6):854–864. doi: 10.1124/mol.113.087833

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Fig. 2. — Binding mode of R-22 and the C4 and C3 analogs in D3R and D2R. (A) The superimposed binding modes of R-22 in D3R (light gray) and D2R (dark gray). The SP of R-22 (thick and thin sticks in D3R and D2R, respectively) interacts with the Ptm23 subpocket in D3R, and with the Ptm27 subpocket in D2R. For receptor-ligand complexes, R-22 (orange lines in B and C), C4 (yellow lines in D and E), or C3 (magenta lines in F and G) bound in D3R (left) or D2R (right), poses from the last 2.4 ns of representative MD trajectories are shown. The side chains of the Ptm23 residues (Val86^2.61, Leu89^2.64, Gly94^EL1, Phe106^3.28, and Cys181^EL2) are shown in green sticks in B–G.