(A) Tracked key distances and RMSD for (−)-cocaine molecule in the
A328W/Y332G BChE-(−)-cocaine binding structure along the TMD
trajectory. The definitions for tracked distances (W82-N20, F329-COCmethyl,
G116H-O33, G117H-O33, A199H-O33, S198HG-H438NE and H438HD-E325OE) are the
same as that in Figure 3A, except that
W328-COCbenzoyl represents the distance from the center of aromatic side
chain of W328 to the center of benzoyl group of (−)-cocaine.
TS2rot represents the transition state (shaded region) for
the transformation process. (B) Conformational change for
(−)-cocaine molecule along the TMD trajectory. The definitions of
θ1 and θ2 are the same as that in Figure 3B.