Molecular docking
The cryo-EM structures of hTRPA1
(Protein Data Bank (PDB) code: 3J9P) were selected as the docking model.
The binding pocket were determined according to the reported TRPA1
agonist binding site (Suo et al., 2020) and the Glide method. And the
conformation was conducted according to the result score using Rosetta
software with default parameters. Binding poses of DNFB and DNCB with
the top ten scores were considered as the possible binding modes with
hTRPA1.