Selectivity by Small-Molecule Inhibitors of Protein Interactions Can Be Driven by Protein Surface Fluctuations
Fig 8
Pocket shapes explain (+)-JQ1 selectivity across bromodomains.
For each bromodomain, the exemplar distance of (+)-JQ1 to the most similar pocket is indicated by color gradient, with all distances expressed as Z-scores (green are most similar, red are most dissimilar; the range of colors for each row is normalized across that row). Markings inside the cells denote experimental binding measurements [10] for each protein-ligand pair: ✔✔✔ indicates ΔTm > 7°C, ✔✔ indicates ΔTm = 3–5°C, ✔ indicates ΔTm = 0–1°C, and ✗ indicates no detectable binding. The underlying raw data are included in S8 Table.