Skip to main content
. Author manuscript; available in PMC: 2011 May 27.
Published in final edited form as: J Phys Chem B. 2010 May 27;114(20):7022–7028. doi: 10.1021/jp911527y

Figure 2.

Figure 2

Figure 2

QM/MM-optimized PDE10-AMP structure (the charge on AMP is -1) at the B3LYP/6-31G*:Amber level. The QM atoms in the PDE10 active site are represented by balls. The lines and all the other atoms represent MM atoms. (A) From this orientation, one can clearly see the metal sites and the state of AMP. (B) From this orientation, one can clearly see the hydrogen bonded network around Gln726 residue.