Figure 2.

Representative structures of tA_2AR–detergent complexes extracted from the MD simulations. (A) The hydrophobic tail of the detergent is shown as cyan spheres, and the hydrophilic atoms in the head group are colored red. (B) Calculated eccentricity of tA_2AR in four different micelle systems defined as the ratio of the short axis to the long axis (a/b). The two peaks in the bimodal distribution of the eccentricity of the tA_2AR–DDM complex are denoted by numerals 1 and 2 (black curve). Representative structures (Methods) of tA_2AR embedded in DDM corresponding to these two peaks are shown in panel A as DDM (1) and DDM (2). (C) Water density representation within 3.5 Å of tA_2AR during MD simulations. Volumetric density maps were contoured by iso-surface treatment by Volmap of VMD software.³³