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. Author manuscript; available in PMC: 2020 Oct 24.
Published in final edited form as: J Med Chem. 2019 Oct 4;62(20):9026–9044. doi: 10.1021/acs.jmedchem.9b00294

Figure 2: In silico structural modifications to gallinamide A and their resulting docking scores.

Figure 2:

The residues within the gallinamide analogs are labeled according to Schechter-Berger nomenclature, with the fourth and fifth residues residing at P1 and P1’, respectively. Changes to the substrate residues (at R, R’, R” and R”’) are shown with a corresponding binding score, calculated with GBVI/WSA dG. Binding scores with a lower number (more negative) are predicted to bind with higher affinity.