Table 1.
The Coulombic short-range (Coul-SR) and Lennard-Jones short-range (LJ-SR) interaction between claudin 4 and residues of cCPE290-319 in the neighborhood
| Residue number | Coul-SR (kJ mol -1 ) | LJSR (kJ mol -1 ) | Sum |
|---|---|---|---|
| Serine 290 | -1.29 | - 6.05 | - 4.76 |
| Leucine 291 | +1.98 | - 2.46 | - 0.48 |
| Aspartic acid 292 | 0.00 | 0.00 | 0.00 |
| Alanine 293 | 0.00 | 0.00 | 0.00 |
| Glucine 294 | 0.00 | 0.00 | 0.00 |
| Glutamine 295 | +3.31 | - 2.05 | 1.26 |
| Tyrosine 296 | 0.00 | 0.00 | 0.00 |
| Valine 297 | 0.00 | 0.00 | 0.00 |
| Leucine 298 | 0.00 | 0.00 | 0.00 |
| Valine 299 | 0.00 | 0.00 | 0.00 |
| Methionine 300 | + 0.02 | - 0.43 | - 0.41 |
| Lysine 301 | + 0.06 | - 0.42 | - 0.37 |
| Alanine 302 | + 0.52 | - 2.74 | - 2.22 |
| Asparagine 303 | + 0.03 | - 0.25 | - 0.23 |
| Serine 304 | - 0.07 | - 0.33 | - 0.40 |
| Serine 305 | - 0.03 | - 0.20 | - 0.22 |
| Tyrosine 306 | - 0.70 | - 12.03 | - 12.73 |
| Serine 307 | - 0.07 | - 0.34 | - 0.41 |
| Glycine 308 | - 0.04 | - 0.33 | - 0.37 |
| Asparagine 309 | - 0.22 | - 1.24 | - 1.46 |
| Tyrosine 310 | - 0.27 | - 37.78 | - 38.05 |
| Proline 311 | - 16.64 | - 11.65 | - 28.29 |
| Tyrosine 312 | - 0.46 | - 11.64 | - 12.11 |
| Serine 313 | - 8.82 | - 16.27 | - 25.10 |
| Isoleucine 314 | - 3.57 | - 5.31 | - 8.88 |
| Leucine 315 | + 0.48 | - 20.14 | - 19.66 |
| Phenylalanine 316 | + 0.08 | - 0.87 | - 0.79 |
| Glycine 317 | - 25.49 | - 15.05 | - 40.53 |
| Aspartic acid 318 | - 0.63 | - 1.81 | - 2.43 |
| Phenylalanine 319 | - 0.37 | - 7.47 | - 7.84 |
| Sum | - 52.14 | -156.87 | - 209.05 |