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. 2021 Jun 30;120(15):2969–2983. doi: 10.1016/j.bpj.2021.06.024

Figure 3.

Figure 3

cAMP-cAMP interactions and cAMP-channel interactions. (a) Snapshot showing cAMP molecules (in licorice mode) near positively charged residues (in CPK mode) at the intracellular entrance, corresponding to the high density in Fig. 2b. Protein is in cartoon mode. (b) Number of cAMP clusters in each 10 Å window along the channel z axis during ±200 mV simulations. A cluster is defined as at least two cAMP molecules with centers of mass within 20 Å at any time during the simulations. (c) Snapshots of two cAMPs clustered via π-stacking and three cAMPs clustered via hydrogen bonds. (d) Snapshot showing one cAMP trapped between Lys41 and Met1 under −200 mV simulation, corresponding to the blue trace in Fig. 1b. To see this figure in color, go online.