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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 1.

Figure 1

MD-simulated nonprereactive complex structures for (−)-cocaine binding with both wild-type BChE (A) and A328W/Y332A mutant (B). BChE is shown as gold ribbon. Key residues of BChE and (−)-cocaine molecule are shown in stick style and colored by atom type. Dashed lines represent importance distances between different residues of BChE and different groups of (−)-cocaine, including the distance from the center (green ball) of benzoyl group of (−)-cocaine to the center (green ball) of the aromatic side chain of Y332 in wild-type BChE (A) or W328 in the mutant (B); the distance from the center (green ball) of methyl ester group of (−)-cocaine to the center (green ball) of the aromatic side chain of F329; and the distances from the carbonyl oxygen at the benzoyl ester group of (−)-cocaine to the backbone hydrogen atoms of residues G116 and G117, respectively.