Binding information for 4u2y_ligand.mol2(FDBF07552)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u2y_ligand.mol2 | 4u2y | 0.65 | -8.53 | OC[C@@H]1[C@H]([C@@H]([C@@H](CO)[NH2+]1)O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1 | 23 |
Structure and binding mode of 4u2y_ligand.mol2(FDBF07552)
Important binding residues for 4u2y_ligand.mol2(FDBF07552)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u2y | LYS264 | -1.23 | 16.73 | 15.5 | -18.69 | -3.19 |
| 4u2y | SER279 | -0.11 | -2.75 | -2.86 | 2.08 | -0.77 |
| 4u2y | PRO280 | -0.27 | -0.04 | -0.31 | -0.35 | -0.65 |
| 4u2y | TRP281 | -4.36 | -0.87 | -5.23 | 0.38 | -4.84 |
| 4u2y | GLN324 | -0.16 | -3.72 | -3.88 | 1.71 | -2.17 |
| 4u2y | TYR357 | -3.65 | -1.60 | -5.25 | 1.18 | -4.07 |
| 4u2y | ASP359 | 1.70 | -40.76 | -39.06 | 36.46 | -2.60 |
| 4u2y | ILE360 | -1.28 | 0.06 | -1.22 | -0.02 | -1.24 |
| 4u2y | ARG392 | 2.25 | 35.14 | 37.39 | -38.47 | -1.08 |
| 4u2y | ASP394 | 1.82 | -60.02 | -58.2 | 50.09 | -8.11 |
| 4u2y | GLU423 | -0.79 | -26.90 | -27.69 | 26.26 | -1.43 |
| 4u2y | PRO479 | -0.21 | 0.60 | 0.39 | -0.73 | -0.35 |
| 4u2y | LYS534 | -1.36 | 31.18 | 29.82 | -34.00 | -4.18 |
