Skip to main content
. Author manuscript; available in PMC: 2010 Dec 17.
Published in final edited form as: J Phys Chem B. 2009 Dec 17;113(50):16226–16236. doi: 10.1021/jp9055335

Figure 3.

Figure 3

The geometries optimized at the QM/MM(B3LYP/6-31G*:AMBER) level for the nucleophilic attack step. The key distances in the figure are in Å. Carbon, oxygen, nitrogen, phosphorous, and hydrogen atoms are colored in green, red, blue, orange, and white, respectively. The QM atoms are represented as ball and stick, and the surrounding residues rendered with stick. All non-polar hydrogen atoms are not shown for clarity.