Binding information for 2wyn_ligand.mol2(FDBF07557)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wyn_ligand.mol2 | 2wyn | 0.602273 | -9.19 | OC[C@H]1[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[N@@H+]2C[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O | 27 |
Structure and binding mode of 2wyn_ligand.mol2(FDBF07557)
Important binding residues for 2wyn_ligand.mol2(FDBF07557)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wyn | LYS61 | -0.36 | -0.11 | -0.47 | -0.03 | -0.50 |
| 2wyn | PRO149 | -0.57 | 0.11 | -0.46 | -0.42 | -0.88 |
| 2wyn | ARG152 | -0.05 | -7.10 | -7.15 | 2.42 | -4.72 |
| 2wyn | TYR157 | -1.75 | -0.97 | -2.72 | 1.21 | -1.52 |
| 2wyn | TYR158 | -0.10 | -0.21 | -0.31 | -0.12 | -0.43 |
| 2wyn | TRP159 | -1.26 | -2.91 | -4.17 | -0.26 | -4.44 |
| 2wyn | ARG205 | -0.20 | -5.46 | -5.66 | 0.66 | -5.00 |
| 2wyn | ARG277 | 0.04 | -1.36 | -1.32 | -1.77 | -3.09 |
| 2wyn | GLU279 | -0.17 | -8.68 | -8.85 | 6.04 | -2.81 |
| 2wyn | ALA307 | -0.83 | -0.62 | -1.45 | 0.15 | -1.30 |
| 2wyn | SER309 | -0.10 | 0.12 | 0.02 | -0.51 | -0.50 |
| 2wyn | GLY310 | -0.17 | -4.24 | -4.41 | 2.99 | -1.41 |
| 2wyn | TRP311 | -0.32 | 0.26 | -0.06 | -0.45 | -0.51 |
| 2wyn | GLN446 | -0.86 | 1.18 | 0.32 | -1.41 | -1.09 |
| 2wyn | TRP447 | 0.40 | -2.62 | -2.22 | 1.88 | -0.34 |
