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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 6.

Figure 6

The top-four hotspots for FPPS are contoured at 20σ. Maps are shown in mesh: acetonitrile (orange), isopropanol (blue), and pyrimidine (purple). The first hotspot maps the dimer interface. The second hotspot maps the allosteric site (PDBid: 3N5J, brown). The third- and fourth-ranked hotspots map two different sub-sites in the active site (PDBid: 4DEM, green). The protein was simulated as a monomer. However, the dimer is shown to illustrate that the top-ranked hotspot is located at the dimer interface. A tyrosine residue from one of the monomers colored dark green is shown to overlap with the first-ranked hotspot at the dimer interface.