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. 2010 Jun 2;285(32):24620–24628. doi: 10.1074/jbc.M110.107037

FIGURE 5.

FIGURE 5.

Computational docking of SHP-1 and Fe-cit complexes. Docking solutions of SHP-1 (PDB code: 1GWZ) and the mononuclear iron dicitrate complex C7 [Fe(cit)2]5− and with the dinuclear dicitrate iron complex C2 [Fe2(cit)2(H2O)2]2−. A, shown is a surface representation of SHP-1 and the docked C7 (green base color) and C2 (purple base color) molecules in stick representation. For reference the phosphotyrosine-containing substrate analog (PDB code: 1FPR) is also shown (transparent blue base color) illustrating that C7 and the phosphotyrosine occupy the same binding site. B, detailed view of the SHP-1 active site, highlighting the catalytically important residues Cys-455 and Arg-461, and other residues lining the wall of the pocket, as well as the inhibitory Fe-cit molecule C7.