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. Author manuscript; available in PMC: 2017 Jan 5.
Published in final edited form as: J Phys Chem B. 2016 Jun 17;120(33):8685–8695. doi: 10.1021/acs.jpcb.6b03515

Figure 5.

Figure 5

(A) CHK1 is shown with just the top-four hotspots contoured at 20σ. Maps are shown in mesh: acetonitrile (orange), isopropanol (blue), and pyrimidine (purple). The first and the fourth hotspots map the active (PDBid: 1ZYS, green) and allosteric site (PDBid: 3JVS, brown). The second and the third-ranked hotspots map sub-sites in the binding groove for the peptide substrate. (B) Maps contoured at 35σ show lower-ranked hotspots overlap with different CHK1 structures showing protein-packing interfaces (contact in structure 2YDK is shown in pink) and small crystal additives (structures 4FTO in black, 2YM8 in cyan, and 2XF0 in dark green).