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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 7.

Figure 7

Glucokinase 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 hotspot extensively maps the allosteric site (PDBid: 3H1V, brown). The fourth-ranked hotspot maps part of the ATP binding site on glucokinase (PDBid: 3FGU, grey). B) In addition to the top-four hotspots, a few very small sites are present at 35σ. They are clearly less occupied and lower ranked. A protein packing interface from PDB structure 3QIC (cyan) overlaps one of these small sites.