Binding information for 2wkz_ligand_3_52.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wkz_ligand_3_52.mol2 | 2wkz | 0.448598 | -6.99 | [NH3+]Cc1ccc(c2ncccc2)cc1 | 14 |
Structure and binding mode of 2wkz_ligand_3_52.mol2(FDBF02966)
Important binding residues for 2wkz_ligand_3_52.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2wkz | LEU23 | -0.48 | -16.88 | -17.36 | 16.77 | -0.58 |
| 2wkz | ASP25 | -0.47 | -17.40 | -17.87 | 17.45 | -0.43 |
| 2wkz | PRO81 | -1.71 | 1.31 | -0.4 | -1.26 | -1.67 |
| 2wkz | VAL82 | -1.27 | -0.48 | -1.75 | 0.45 | -1.30 |
| 2wkz | ILE84 | -0.66 | 0.87 | 0.21 | -0.89 | -0.69 |
| 2wkz | ASP125 | -0.11 | -29.10 | -29.21 | 28.90 | -0.31 |
| 2wkz | ILE150 | -0.95 | 1.14 | 0.19 | -1.46 | -1.26 |
| 2wkz | PHE153 | -0.51 | 0.07 | -0.44 | -0.07 | -0.51 |
