Fig. 8: Dynamic cross-correlation matrices (DCCMs) for interactions between Pore helix and S4-S6.

a Close-up depiction of (R)-L3 binding site with S4 (yellow), S4S5 linker (orange), S5 (green), S6 (blue) and selectivity filter (purple) with all amino acids from V310 to P320. b, c RMSD of selectivity Filter residues V310 – P320 individually (b) and in total (c) in the absence (black) and presence (red) of (R)-L3. Means are given as squares (b) or bars (c). (d, e) Dynamic cross-correlation matrix (DCCM) for S4 (Mol B, yellow) and selectivity filter (Mol A, purple) in the absence (d) and presence (e) of (R)-L3 from −1 (fully anticorrelated) over 0 (not correlated) to 1 (fully correlated). f Increase (positive values, red) and decrease (negative values, blue) of correlation between S4 and selectivity filter residues depending on the presence of (R)-L3. g, h DCCM for S4S5 linker (Mol B, orange) and selectivity filter (Mol A, purple) in the absence (g)/presence (h) of (R)-L3. (i) Increase (positive values, red) and decrease (negative values, blue) of correlation between S4S5 linker and selectivity filter residues depending on the presence of (R)-L3. j, k DCCM for S5 (Mol A, green) and selectivity filter (Mol A, purple) in the absence (j)/presence (k) of (R)-L3. l Increase (positive values, red) and decrease (negative values, blue) of correlation between S5 and selectivity filter residues depending on the presence of (R)-L3. m, n DCCM for S6 (Mol A, blue) and selectivity filter (Mol A, purple) in the absence (m)/presence (n) of (R)-L3. o Increase (positive values, red) and decrease (negative values, blue) of correlation between S6 and selectivity filter residues depending on the presence of (R)-L3. All data of Fig. 8 are derived from 5 independent simulations in the presence and 3 independent simulations in the absence of (R)-L3.