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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 7.

Figure 7

Typical structures for A328W/Y332G BChE-(−)-cocaine complex derived from TMD simulations. (A) INT1 structure corresponding to the snapshot at 200 ps of TMD trajectory. (B) TS2rot structure from the snapshot at 760 ps of TMD trajectory. BChE is shown as gold ribbon. Key residues of wild-type BChE and (−)-cocaine molecule are shown in stick style and colored by atom type. Dashed lines represent importance distances between different residues of A328W/Y332G mutant and different groups of (−)-cocaine. Those include the distance from the center (green ball) of benzoyl group of (−)cocaine to the aromatic center (green ball) of the side chain of W328; the distance from the center (green ball) of methyl ester group of (−)-cocaine to the aromatic center (green ball) of the side chain of F329; and the distance from the carbonyl oxygen at the benzoyl ester group of (−)-cocaine to the backbone hydrogen of either G116 or G117, or both. Hydrogen bonding interactions within the catalytic triad residues (S198-H328-E325) of A328W/Y332G mutant are also represented as dashed lines with labeled distances for the TS2rot structure.