Table 1 Evaluation of the polar interaction of therapeutic peptides with Stx2
SN | Name | HPEPDOCK score | ClusPro score | Amino acids residues of Stx2 showing polar interaction with peptide | Whether blocking Y77-E259 or Y114-E167 interaction |
|---|---|---|---|---|---|
1 | WRWYCRR (Lino et al. 2011) |  − 229.232 |  − 964.8 | Y77, D94, Y114, E167, R170, F171, L200, P258, E259, Q261, I262 | No |
2 | TFNMWLPTFNQW (Li et al. 2016) |  − 206.687 |  − 877.7 | Y77, D94, W202, G203, R204, E259, N279 | No |
3 | MMARRRR (Watanabe-Takahashi et al. 2021) |  − 183.481 |  − 748.5 | Y77, D94, D111, S112, Y114, R170, L200, E259 | No |
4 | MAPPPRRRRA (Stearns-Kurosawa et al. 2011) |  − 182.587 |  − 576.5 | E72, Y77, V78, S112, G203, Q257, E259; Chain D-K7, D70 | Yes (only block Y77-E259) |
5 | EWGRRMMGRGPGRRMMRWWR (Prada-Prada et al. 2020) |  − 213.327 |  − 900.1 | E72, Y77, Y114, T199, L200, G203, E259, Q261 | No |