Table 2.
4-BCCA interactions with key residues.
| Protein | Ligand | Contact Frequency (%) | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| F584 | Residue 585 | Residue 610 adjacent subunit | Residue 610 adjacent subunit | I611 adjacent subunit | I613 | I613 adjacent subunit | I613 adjacent subunit | I613 opposite subunit | Residue 614 adjacent subunit | Residue 614 adjacent subunit | ||
| WT | A | - | - | 97.60 | - | 67.20 | 73.80 | - | - | - | 97.80 | - |
| B | 64.00 | - | 82.40 | - | 79.60 | 87.40 | - | - | - | - | - | |
| C | - | - | 54.80 | - | 76.20 | - | - | - | - | 60.60 | - | |
| D | 77.20 | 57.60 | 56.20 | - | 90.00 | 86.20 | 50.60 | - | - | 99.60 | - | |
| L610F | A | 92.40 | 89.60 | 97.00 | - | - | 79.80 | - | - | - | - | - |
| B | - | - | 100.00 | - | 84.40 | 99.00 | - | - | - | 97.80 | - | |
| C | 59.60 | - | 67.20 | - | 85.60 | 88.80 | - | - | - | - | - | |
| D | 51.40 | - | - | - | - | - | - | - | - | - | - | |
| S614L | A | - | - | 80.22 | - | 95.60 | 53.63 | - | - | - | - | - |
| B | 61.32 | - | 70.11 | - | 76.48 | - | - | - | - | 60.22 | - | |
| C | 94.07 | 86.15 | - | - | - | - | - | - | - | - | - | |
| D | 66.59 | 79.12 | 100.00 | - | - | 79.34 | 59.56 | - | - | 85.05 | - | |
| S614Q | A | 86.17 | - | 87.07 | - | 66.21 | 75.28 | - | - | - | 82.54 | - |
| B* | - | - | 74.60 | - | - | 64.40 | - | - | - | 86.39 | 74.38 | |
| C | - | 54.88 | 90.48 | - | 74.60 | 76.19 | - | - | - | 99.77 | - | |
| D | 57.60 | - | 71.43 | - | 82.77 | 75.06 | - | - | - | 78.68 | - | |
| S614N | A | 92.40 | - | 73.80 | - | 81.60 | 87.60 | - | - | - | - | - |
| B | - | - | 72.00 | - | 97.20 | 77.40 | - | - | - | 96.60 | - | |
| C* | - | - | 79.40 | 59.00 | - | 85.20 | - | 65.00 | 80.20 | 86.00 | 97.60 | |
| D | - | - | 80.00 | - | 87.20 | 79.80 | - | - | - | 74.20 | - | |
| M585W | A | 89.00 | - | 82.20 | - | 84.80 | 95.60 | - | - | - | - | - |
| B | - | - | 81.40 | - | 90.00 | 87.80 | - | - | - | 77.60 | - | |
| C | 54.20 | - | 64.40 | - | 67.20 | 70.60 | - | - | - | 95.40 | - | |
| D* | - | - | - | 93.20 | - | - | - | 89.60 | 74.40 | - | 65.00 | |
| M585A | A | 65.60 | - | 97.80 | - | 84.60 | 86.40 | - | - | - | 70.80 | - |
| B | - | - | 82.60 | - | 92.00 | 92.80 | - | - | - | 74.20 | - | |
| C | 65.80 | - | 78.60 | - | 84.00 | 73.80 | - | - | - | 75.20 | - | |
| D | 97.20 | - | 77.40 | - | 88.60 | 88.60 | - | - | - | - | - | |
Contact frequencies between 4-BCCA and key protein residues in all mutant simulations and an example wild type simulation. Contacts that lasted for less than 50% of the simulation are not shown. Ligands that entered the channel pore are marked with asterisks (*).