Figure 5.

Computationally identified binding pose of ML321 at the D2R. (A) Side view of the D2R model in complex with several docked poses of ML321 (shown in orange sticks). The extracellular and intracellular sides of the receptor are on the top and bottom of the figure, respectively. The location of the ligand binding pocket is indicated by a dotted box. (B) Zoom-in view of the ligand binding pocket bound with the converged binding pose of ML321. The key contact residues are shown in green representations. Note the bulky hydrophobic or aromatic side chains of Ile184^EL2.52, Phe389^6.51, and Phe390^6.52 are tightly and complementarily packed with the dibenzothiazepine moiety of ML321, while the thiophene moiety protrudes into a subpocket formed by Val91^2.61, Leu94^2.64, Trp100^EL1.50, Phe110^3.28, and Cys182^EL2.50.