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. Author manuscript; available in PMC: 2012 Aug 1.
Published in final edited form as: Nat Chem. 2011 Nov 27;4(2):118–123. doi: 10.1038/nchem.1201

Figure 2. Overlay of the Zn(II)N3O site in [Hg(II)]S[Zn(II)(H2O/OH−)]N(CSL9PenL23H)3n+ with the active site of human CAII.

Figure 2

[Hg(II)]S[Zn(II)(H2O/OH−)]N(CSL9PenL23H)3n+ is shown in cyan (pdb 3PBJ) and CAII in tan (pdb 2CBA). The solvent molecule associated with [Hg(II)]S[Zn(II)(H2O/OH−)]N(CSL9PenL23H)3n+ is shown in red and that associated with CAII lies underneath. The model displays an excellent structural overlay for the first coordination sphere atoms with CAII; however, the orientation of the imidazoles differs between the two proteins. Another subtle difference is that the present structure has three ε amino nitrogens bound to the Zn(II) ion whereas CAII has a mixed two ε and one δ coordination sphere. Hence, the present structure better mimics the MMP adamalysin II which also has three ε amino nitrogens bound to Zn(II).48 Overlay was performed manually in Pymol. See Supplementary Fig. S2 for a side-on view.