Lowest energy complexes of d-tubocurarine with BK channel with K+ ions in positions 1, 3 and residues providing the largest contribution to the ligand-receptor energy
Two figures delimited by slash (/) refer to the matching residues in the four domains that provide the energy contributions of the highest and the lowest absolute values. Close numbers indicate that d-tubocurarine interacts with matching residues in all four domains (e.g., Thrp49).
| Amino Group of the Ligand Approaching the Selectivity Filter | ||
|---|---|---|
| Tertiary | Quaternary | |
| Energy | ||
| van der Waals, kcal/mol | −20.0 | −18.2 |
| Electrostatic, kcal/mol | −15.8 | −17.1 |
| Hydration, kcal/mol | 10.2 | 13.3 |
| Total, kcal/mol | −25.6 | −22.0 |
| Residues | ||
| Serp48 | −2.1/−0.5 | −2.2/−0.8 |
| Thrp49 | −2.9/−2.0 | −3.3/−2.1 |
| Leui15 | −1.2/−0.3 | −1.0/0.4 |
| Phei18 | −3.2/0.4 | −0.3/0.2 |
| Alai19 | −1.1/0.3 | −0.8/−0.5 |
| Vali22 | −0.8/0.3 | 0.7/−0.4 |