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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 2.

Figure 2

MD-simulated prereactive complex structures for (−)-cocaine binding with both wild-type BChE (A) and the 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 the hydrogen bond between the carbonyl oxygen at benzoyl ester group of (−)-cocaine and the backbone of residue G117, and hydrogen bonds within the catalytic triad residues S198-H438-E325.