Binding information for 2wap_ligand_2_0.mol2(FDBF01096)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wap_ligand_2_0.mol2 | 2wap | 0.77551 | -8.01 | c1(ccccc1)CC1CCN(C=O)CC1 | 15 |
Structure and binding mode of 2wap_ligand_2_0.mol2(FDBF01096)
Important binding residues for 2wap_ligand_2_0.mol2(FDBF01096)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wap | LYS142 | -0.06 | -1.05 | -1.11 | -0.21 | -1.31 |
| 2wap | PHE192 | -3.39 | -0.47 | -3.86 | 1.59 | -2.27 |
| 2wap | TYR194 | -1.19 | -0.02 | -1.21 | 0.18 | -1.02 |
| 2wap | GLY216 | -0.35 | -0.26 | -0.61 | 0.23 | -0.38 |
| 2wap | SER217 | -0.80 | 0.37 | -0.43 | -0.32 | -0.75 |
| 2wap | ASP237 | -0.58 | 1.65 | 1.07 | -2.55 | -1.48 |
| 2wap | ILE238 | -0.37 | -3.71 | -4.08 | 0.74 | -3.34 |
| 2wap | GLY239 | -0.27 | -2.68 | -2.95 | 1.23 | -1.71 |
| 2wap | GLY240 | -0.69 | -0.73 | -1.42 | 0.50 | -0.92 |
| 2wap | PHE244 | -0.50 | 0.18 | -0.32 | -0.12 | -0.45 |
| 2wap | LEU380 | -0.54 | 0.05 | -0.49 | -0.09 | -0.58 |
| 2wap | LEU404 | -0.57 | -0.71 | -1.28 | 0.90 | -0.38 |
| 2wap | THR488 | -0.66 | -0.08 | -0.74 | 0.12 | -0.62 |
| 2wap | VAL491 | -0.97 | 0.06 | -0.91 | -0.21 | -1.12 |
| 2wap | MET495 | -0.71 | 0.47 | -0.24 | -0.28 | -0.52 |
