Fig. 4: SILCS and MD simulations of AE1. | Communications Biology

Fig. 4: SILCS and MD simulations of AE1.

From: CryoEM structures of anion exchanger 1 capture multiple states of inward- and outward-facing conformations

Fig. 4

a Cation (orange mesh) and anion (cyan mesh) maps from SILCS simulations of AE1 monomers visualized at Grid Free Energy level of −0.9 kcal/mol. b Average HCO3− density maps (cyan mesh) calculated from 1 µs MD simulations of three IF–OF replicas (contour isovalue 0.05). Positively and negatively charged residues lining the IF and OF permeation cavities are shown as blue and red sticks, respectively. Residues R748 and E699 from the central site S1 in the OF state are shown as blue and red spheres, respectively. The ion entry pathways in the OF and IF cavities in the monomers and the dimer are presented as black arrows (vertical for ion permeation in the OF cavity and lateral for ion permeation in the IF cavity).

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