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. 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 4.

Figure 4

Geometry of the PDE10-GMP structure (the charge of GMP is −1) optimized by the QM/MM method 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) In this orientation, one can see the metal sites and the state of GMP. (B) In this orientation, one can see the hydrogen bonding network around Gln726 residue after interchange of side chain atoms and the formation of two hydrogen bonds between Gln726 and guanine group of GMP. (C) The comparison between the QM/MM-optimized structure and the X-ray crystal structure in which the amide orientation of Gln726 is changed. The pink atoms represents the X-ray crystal structure added H-atoms, the atoms shown as the atom type represents the QM/MM-optimized structure.