Energy components (kcal/mol) of the most energetically favourable complexes of chromanol inside KCNQ1
Energy Component | Open Channel | Closed Channel | |
|---|---|---|---|
| kcal/mol | |||
| Ligand-receptor components | |||
| van der Waals | -5.1 | -13.8 | |
| Electrostatic | -26.7 | -30.4 | |
| Solvation | 12.2 | 14.8 | |
| Ligand components | |||
| Intraligand nonbondeda | -9.6 | 0.6 | |
| Ligand strainb | 9.0 | 16.2 | |
| Total | -20.2 | -12.6 | |
| Major contributors to ligand binding energyc | |||
| K+ in position 4 | -14.1 | -13.3 | |
| H2O in position 3 | -1.4 | -2.3 | |
| Thr311 | -0.8 | -4.9 | |
| Thr312 | -1.9 (-2.2/1.9) | -1.8 (-4.7/4.6) | |
| Ile337 | -2.4 | -3.6 | |
| Phe340 | -0.8 | -5.8 | |
↵ a The sum of atom-atom interactions of the ligand.
↵ b The sum of energy of deformation of bond angles plus torsional energy of the ligand.
↵ c The energy contribution of a residue to ligand binding is summed over four subunits. The first number is the sum of contributions from the four domains. The values in parentheses show the minimal and the maximal contributions from individual domains.