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. 2015 Apr 18;6(15):13019–13035. doi: 10.18632/oncotarget.3864

Figure 8. Binding of compound 3 to the IRE1 kinase active site.

Figure 8

A. Compound 3 (green carbon atoms) is located in the hIRE1 ATP binding pocket (grey carbon atoms). Wire mesh shows simulated annealing omit electron density map after removal of ligand from final model. B. Same view as A, but with hiRE1 shown as a translucent surface. C. Summary of the interactions generated using Ligplot+ [43]. Red flashes show Van der Waal contacts, H-bonds are marked with black dashed lines and distances in Å. D. Key protein-ligand interactions in the crystal structure. Black dashed lines are potential H-bonds. Red sphere is an ordered water molecule that mediates interactions between the ligand amide group and the protein DFG motif.