Figure 6.

Cluster analysis of poses for A_2AR, all views being from the EC side. The 27 structures included in the analysis are listed in Table S1. All structures have been aligned to 4EIY. (A) and (B) show crystallographic and MD results, and (C) and (D) show poses for the EC (A and C) and IC (B and D) monolayers. In (A), resolved cholesterols on the EC side are shown in green, located at sites A–D as given in Table S1; the number of cholesterols at a given site is given in brackets. Residues identified in MD simulations as being close to bound cholesterols are shown in pink on the EC (IS1, IS2, h60) and IC (IS3, h56i) sides (17, 36). (C) and (D) show clusters of poses on the EC and IC sides, respectively, colored by cluster, with single poses colored tan. The numbers in brackets give the number of poses in each cluster, and in (C), the clusters corresponding to the crystallographic sites C and D on the EC side are labeled in capitals with additional clusters in lower case. To see this figure in color, go online.