Skip to main content
. Author manuscript; available in PMC: 2011 Jul 8.
Published in final edited form as: J Phys Chem B. 2010 Jul 8;114(26):8817–8825. doi: 10.1021/jp104258d

Figure 7.

Figure 7

(a) Free energy profile for the proton transfer between Glu334 and His447 at the tetrahedral intermediate state (TI1) of the acylation stage. The reaction coordinate is RND1-HD1 – ROE1-HD1. From left to right, the proton transfer from His447 to the carboxyl oxygen of Glu334. (b) Free energy profile for the elongation of H-bond formed between Glu334 and His447 at ES state and TI1 state. Reaction coordinate is the distance between the carboxyl oxygen atom OE1 of Glu334 and the nitrogen atom ND1 of His447.