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. 2014 Mar 26;118(16):4351–4362. doi: 10.1021/jp501737x

Figure 5.

Figure 5

Coordination sphere of the catalytic metal centers in the active site of the (A) E. coli and (B) H. sapiens GlxI variants, where the active site metal has been replaced by the octahedral dummy model. Shown here are models for the native Ni2+ and Zn2+ ions, respectively. The central atom and the dummy atoms are shown in blue/yellow and silver, respectively, and the surrounding ligands have been highlighted to show the stability of the metal coordination sphere after 20 ns of MD.