Figure 3 | Scientific Reports

Figure 3

From: Atomistic mechanisms of human TRPA1 activation by electrophile irritants through molecular dynamics simulation and mutual information analysis

Figure 3

Average pore radius profiles for the 6 different systems simulated (see Table 1) as assessed by CHAP for (A) apo pocket-closed pore-closed (6PQQ), (B) pocket-open por-closed (6PQP), (C) pocket-open pore open (6V9X) with IAC bound at C621, (D) apo pocket-open pore-open, (E) pocket-open pore-open with IAC at C665 and (F) pocket-open pore-open with BITC at C621. Three repeat runs are indicated by blue, pink and purple lines. The minimum radii of the three crystal structures are also indicated for reference. Individual profiles with error bars (1 std dev) are shown in SI Figs. S2 and S3 and show no dramatic deviations.

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