Figure 3 - full size

 

Figure 3.
Fig. 3. Active site of the abzyme. (Left) 10F11 in complex with OXY (compound 6). The hydrogen bonding network is shown as dotted lines. (Right) Surface representation of the binding pocket of Fab 10F11 with the transition state analogue BCN (compound 4) of the retro-Diels-Alder reaction. View is from the top of the binding site showing the fit of the ligand BCN. The light pink transparent surface represents V[L] and the light blue transparent surface represents V[H]. Note the presence of water molecules inside the pocket. Figure prepared with DINO (http://www.dino3d.org).