Figure 4: SiteMap binding site predictions in MPC structural models reveal five potential ligand binding regions.

A. Homology structural model of MPC complex with SiteMap prediction of binding region. This region aligns with site 1 as seen in Figure 4B. B. In the Schrödinger-prepped AlphaFold predicted models, SiteMap predicted binding regions in five different areas. The first four sites are modeled on structural model O 1.5 unrelaxed and are color coded (Site 1 = blue, site 2 = red, site 3 = magenta, site 4 = yellow). C. A fifth binding site region was identified by SiteMap in two of the AlphaFold predicted models, IF unrelaxed 1.2 and 2.2, shown here in pink. This region is in the center middle of the core as opposed on the outside edges like sites 2 and 4. D. Four of the 21 structural models were chosen for future studies based on their broad coverage of different conformations (OF, IF, and O), the five different binding sites, and different AlphaFold generation parameters. The chosen models are the 1.4 relaxed OF, 1.2 unrelaxed IF, 1.5 unrelaxed O, and 2.3 relaxed OF. Their structures and binding site regions are shown here, along with overlap between all the models, just the models in the OF conformation, or just the models in the IF/O conformation.