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. Author manuscript; available in PMC: 2011 Oct 28.
Published in final edited form as: J Phys Chem B. 2010 Oct 28;114(42):13545–13554. doi: 10.1021/jp106539w

Figure 6.

Figure 6

(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.