TABLE 3.
Inter-domain salt-bridge dynamics in α-catenin
Distance and probability for inter-domain salt bridges derived from the equilibrium simulation (trajectory 2) are shown and compared with the values observed in the crystal structure (PDB code 4IGG).
| Salt-bridges | Asp-503–Arg-551 | Arg-383–Asp-510 | Asp-392–Arg-548 | Glu-396-Arg-540 | Arg-326–Glu-521 | Glu-277–Arg-451 |
|---|---|---|---|---|---|---|
| Location | MII-MIII | MI-MIII | MI-MIII | MII-MIII | MI-MIII | MI-MII |
| Distance (Å) (PDB code 4IGG) | 2.7 | 3.4 | 3.4 | 10.9 | 2.9 | 2.8 |
| Distance (Å) (100 ns) | 4.0 ± 0.7 | 4.1 ± 1.3 | 3.9 ± 0.4 | 4.4 ± 2.4 | 3.5 ± 0.6 | 8.5 ± 3.0 |
| Probability (%)a | 47.53 | 75.66 | 44.18 | 80.56 | 93.69 | 17.52 |
a For calculating probability, a salt bridge is considered to exist if the distance between any of the side chain oxygen atoms of the acidic residue and any of the side chain nitrogen atoms of the basic residue is within the cutoff distance of 4 Å.