Figure 3 - full size

 

Figure 3.
Fig. 3. A composite surface representation of StaDDl ligand-binding sites. The electrostatic protein surface was constructed from apo StaDDl structure, with red and blue representing negative and positive charges, respectively, white is for neutral. Ligands are in stick model. ADP and the first Mg^2+ (Mg1) are from ADP+Mg^2+-bound StaDDl structure. The phosphorylated phosphinate and the second Mg^2+ (Mg2) are modeled in from substrates bound LmDDl2 monomer by superimposition by using program LSQMAN (20). Inhibitor 1 is from inhibitor 1–StaDDl complex. For clarity, the carbon atoms of ADP, phosphinate, and inhibitor 1 are shown in cyan, yellow, and magenta color, respectively.