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. Author manuscript; available in PMC: 2012 Sep 29.
Published in final edited form as: J Phys Chem B. 2011 Sep 8;115(38):11254–11260. doi: 10.1021/jp2047807

Figure 1.

Figure 1

Plots of important distances tracked through MD simulation on the nonprereactive complex for wild-type BChE-(+)-cocaine binding. W82---N20 represents the distance from the center of aromatic side chain of W82 to the nitrogen atom at the cationic head of (+)-cocaine; Y332---COCbenzoyl means the distance from the center of aromatic side chain of Y332 to the center of benzoyl group of (+)-cocaine; F329---COCmethyl represents the distance from the center of aromatic side chain of F329 to the center of methyl ester group of (+)-cocaine; G116H---O33 represents the distance between the backbone hydrogen of residue G116 to the carbonyl oxygen at the benzoyl ester of (+)-cocaine; S198HG-H438NE and H438HD-E325OE represent the hydrogen bonding distances within the catalytic triad residues S198-H438-E325 of the enzyme; S198OG---C32 represents the distance from the OG atom of the hydroxyl group at the side chain of residue S198 to the carbonyl carbon atom at the benzoyl ester of (+)-cocaine, and the H438O---NH+ for the distance from the backbone oxygen atom of H438 to the proton at the cationic head of (+)-cocaine.