Table 2 Pocket-closed population based on K610–L667 Cα − Cα distance < 11 Å for ligand-bonding scenarios, and corresponding numbers of repetitions with open ion channel.

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

Structure and ligand

Ligand

Population closed (%)

Number of repetitions with open ion channel

6PQQ

None

88 ± 4

0

6PQP

BITC@C621

7 ± 5

0

6V9X

None

41 ± 9

1 Partially

6V9X

IAC@C665

22 ± 9

1 Fully, 1 partially

6V9X

IAC@C621

21 ± 7

2 Fully

6V9X

BITC@C621

6 ± 3

2