Binding information for 2wl0_ligand_3_52.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wl0_ligand_3_52.mol2 | 2wl0 | 0.448598 | -6.88 | [NH3+]Cc1ccc(cc1)c1ncccc1 | 14 |
Structure and binding mode of 2wl0_ligand_3_52.mol2(FDBF02966)
Important binding residues for 2wl0_ligand_3_52.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wl0 | ASP25 | -0.47 | -37.24 | -37.71 | 37.22 | -0.49 |
| 2wl0 | PRO81 | -1.00 | 1.09 | 0.09 | -0.85 | -0.76 |
| 2wl0 | THR82 | -1.47 | -0.78 | -2.25 | 0.92 | -1.33 |
| 2wl0 | VAL84 | -0.46 | 1.03 | 0.57 | -0.95 | -0.38 |
| 2wl0 | ASP125 | -0.13 | -29.81 | -29.94 | 29.61 | -0.33 |
| 2wl0 | ILE150 | -1.05 | 1.06 | 0.01 | -1.28 | -1.27 |
| 2wl0 | PHE153 | -0.51 | 0.01 | -0.5 | -0.04 | -0.55 |
