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Figure 4
Conformational dynamics of the intracellular part of TM6 during MD simulations. (a) Structural comparison of the intracellular half of TM6 between a representative MD snapshot and the released structure of A2AAR in different states. Inactive, intermediate and active conformations are colored in orange, magenta and green, respectively (Liu et al., 2012BB24; Xu et al., 2011BB40; Carpenter et al., 2016BB7). All other TMs and ICLs are omitted for clarity. (b) Movements of TM6 during MD simulations: top, minimum distance between the charged non-hydrogen atoms of Arg1023.50 and Glu2286.30; middle, the Cα distance between Arg1023.50 and the intracellular tip of TM6 (Thr2246.26); bottom, the SASA of G-protein binding sites, which consists of Arg1023.50, Ala1053.53, Ile1063.54, Ile2005.61, Ala2035.64, Ser2346.36 and Leu2356.37. The interface areas were calculated by FreeSASA (Mitternacht, 2016BB27). Dashed horizontal lines indicate values for the released structure of A2AAR in different states (inactive state, orange; intermediate state, magenta; active state, green).

Volume 9| Part 3| May 2022| Pages 333-341
ISSN: 2052-2525