Hydrogen bonds and nonbonded contacts that occur between π-TRTX-Pc1a and rASIC1a in at least half of the poses in the lowest energy HADDOCK cluster
The number of solutions in the cluster in which the interaction is observed is given in parentheses.
| Toxin Residue | Hydrogen Bonds (<2.5 Å) | Nonbonded Contacts (<3.9 Å) | ||
|---|---|---|---|---|
| Chain A | Chain C | Chain A | Chain C | |
| Val11 | ALA178 (8/10) | |||
| Trp24 | ASP349 (5/10) | PRO346 (7/10) | ||
| Lys25 | ASP349 (10/10) | GLU353 (7/10) | GLY176 (9/10) | |
| GLU353 (10/10) | ||||
| ASP237 (6/10) | ||||
| Arg26 | ASP237 (9/10) | THR236 (9/10) ASP237 (6/10) | ||
| GLU235 (9/10) | ||||
| THR239 (6/10) | ||||
| Arg27 | GLU242 (9/10) | ASP407 (5/10) | HIS173 (7/10) | |
| ASP237 (6/10) | ||||
| Arg28 | GLU219 (10/10) | PHE241 (10/10) | HIS173 (9/10) | |
| GLN270 (6/10) | GLU235 (6/10) | MET221 (6/10) | ||
| Ser29 | GLU235 (10/10) | LYS391 (10/10) HIS173 (7/10) | ||
| Glu31 | LYS354 (10/10) | |||
| Lys36 | GLU342 (7/10) | |||
| Thr37 | GLU342 (10/10) | |||
| Lys39 | GLU338 (10/10) GLU342 (10/10) | GLU338 (5/10) | ||
| Thr40 | GLU338 (10/10) | |||