(A) Cartoon of WT hBChE gorge and “main
door” apertures
in the presence or absence of nerve agent model compounds. hBChE active
site residues (i.e., S198, E325, and H438) are indicated. D is the distance of the “main door” aperture.
(B) Structural model of WT hBChE with eight residues in the gorge
highlighted (i.e., N68, Q119, A277, L286, V288, A328, F329, and Y332).
Key amino acids in the protein are colored cyan. Non-carbon atoms
are colored blue (nitrogen), red (oxygen), yellow (sulfur), and white
(polar hydrogens) in the depiction.