Binding information for 2q9y_ligand.mol2(FDBF01799)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q9y_ligand.mol2 | 2q9y | 1 | -7.86 | [N+](Cc1ccccc1)(CC)(CC)CC | 15 |
Structure and binding mode of 2q9y_ligand.mol2(FDBF01799)
Important binding residues for 2q9y_ligand.mol2(FDBF01799)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q9y | MET73 | -1.19 | -18.53 | -19.72 | 18.75 | -0.97 |
| 2q9y | TYR93 | -0.81 | -1.82 | -2.63 | 2.24 | -0.39 |
| 2q9y | THR96 | -0.94 | 0.31 | -0.63 | 0.17 | -0.46 |
| 2q9y | LEU97 | -0.16 | 0.12 | -0.04 | -0.42 | -0.46 |
| 2q9y | LEU187 | -1.58 | -0.86 | -2.44 | 0.97 | -1.47 |
| 2q9y | VAL191 | -0.47 | 1.25 | 0.78 | -1.46 | -0.69 |
| 2q9y | MET221 | -0.85 | -3.61 | -4.46 | 3.20 | -1.25 |
| 2q9y | TYR295 | -0.96 | -17.44 | -18.4 | 17.47 | -0.93 |
