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. 2014 Oct 7;107(7):1675–1685. doi: 10.1016/j.bpj.2014.08.008

Figure 4.

Figure 4

(A and B) Average contact maps of residue-residue pairs between NcTnC and NcTnI during 450 ns MD simulations for the (A) WT and (B) cTnI-S23D/S24D complexes. The blue end of the spectrum (value = 0) reflects no contact between the residue-residue pair, and the red end of the spectrum (value = 1) represents 100% contact between the residue-residue pair. (C) Difference contact map of residue-residue pairs between NcTnC and NcTnI that were most affected upon introduction of the phosphomimic mutations. The color green (value = 0) reflects no difference between the two systems, the red end of the spectrum (values > 0) reflects more contacts in the cTnI-S23D/S24D cTn system, and the blue end of the spectrum (values < 0) indicates more contacts in the WT model. (D) Comparison of interactions between NcTnC and NcTnI during the last 70 ns (from 80 ns to 150 ns) of MD simulations for WT and cTnI-S23D/S24D complexes. The B-helix (residues 38–48) and C-helix (residues 54–64) of NcTnC (residues 1–89) are highlighted in blue, the other region of NcTnC is shown in gray, and NcTnI (residues 1–41) is in red. To see this figure in color, go online.