Figure 4.

Ligand-residue contact time series for A_2A with (A) adenosine or (B) UK432097. A contact (heavy atom distance < 4 Å) is indicated by a thin vertical black line, and stable contacts appear as horizontal solid black bars. The residues shown in Table 2 are indicated, with residues identified by mutagenesis to be important for ligand binding indicated by ^∗, and those that form the binding site for our hypothesized inverted pose indicated by †. The vertical arrows indicate the transmembrane helices. The second trajectory results are shown in Fig. S2.