Table 4. Ranking of BA of Protein–Peptide Interactions in HTRA3 as Predicted by PPI-Affinity and Based on the Experimental IC50 Values.
| PPI-Affinity |
experimental |
||
|---|---|---|---|
| ranking | ΔG (kcal/mol) | ranking | (IC50 (μM))a |
| (1) FGAWVc | –7.7 | (1) FGRWV | 0.6 ± 0.1 |
| (2) FGRWVb | –7.5 | (2) RSWWV | 0.6 ± 0.1 |
| (3) FGRWIc | –7.5 | (3) FGAWVb | 0.9 ± 0.1 |
| (4) RSWWV | –7.4 | (4) FGRWIb | 1.0 ± 0.1 |
| (5) FGRWFc | –7.3 | (5) GRWV | 1.0 ± 0.1 |
| (6) GRWVb | –7.2 | (6) FARWVb | 1.1 ± 0.2 |
| (7) FGRWAb | –7.1 | (7) RWV | 1.3 ± 0.1 |
| (8) FGRAVb | –6.9 | (8) FGRWL | 2.9 ± 0.3 |
| (9) FGRWLb | –6.6 | (9) FGRWA | 3.5 ± 0.3 |
| (10) WVc | –6.6 | (10) WVb | 4.7 ± 0.4 |
| (11) WAc | –6.5 | (11) FGRWFb | 7.7 ± 0.8 |
| (12) FARWVc | –6.4 | (12) WAb | 14 ± 1 |
| (13) WGc | –6.2 | (13) WGb | 22 ± 3 |
| (14) RWVb | –5.2 | (14) FGRAV | 270 ± 110 |
a
Values from ref (72).
b
Protein–peptide structures are at the border of the applicability domain of PPI-Affinity.
c
Protein–peptide structures that are outside the applicability domain of PPI-Affinity.