Skip to main content
. 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 2.

Figure 2

MD-simulated nonprereactive complex structure for (+)-cocaine binding with wild-type BChE. BChE is shown as gold ribbon. (+)-cocaine molecule and residues of BChE within 5 Å around (+)-cocaine are shown in the stick style and colored by the atom type. The distances from the proton at the cationic head of (+)-cocaine to the backbone oxygen atom of residue H438 and from the carbonyl oxygen at the benzoyl group of (+)-cocaine to the OG atom at the hydroxyl group of residue S198 are represented as dashed lines and labeled. Labeled also are the hydrogen bonds formed within the catalytic triad S198-H438-E325 of BChE.