Binding information for 2q9y_ligand_3_4.mol2(FDBF01799)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q9y_ligand_3_4.mol2 | 2q9y | 1 | -6.87 | c1(ccccc1)C[NH2+]CC | 10 |
Structure and binding mode of 2q9y_ligand_3_4.mol2(FDBF01799)
Important binding residues for 2q9y_ligand_3_4.mol2(FDBF01799)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q9y | MET73 | -0.54 | -17.75 | -18.29 | 17.61 | -0.68 |
| 2q9y | TYR93 | -0.51 | -1.88 | -2.39 | 1.94 | -0.45 |
| 2q9y | THR96 | -0.90 | 0.18 | -0.72 | 0.19 | -0.53 |
| 2q9y | LEU97 | -0.13 | 0.09 | -0.04 | -0.33 | -0.36 |
| 2q9y | ASP100 | -0.63 | -20.87 | -21.5 | 20.95 | -0.55 |
| 2q9y | PHE157 | -0.53 | -14.56 | -15.09 | 14.64 | -0.45 |
| 2q9y | LEU187 | -0.88 | -0.71 | -1.59 | 0.66 | -0.93 |
| 2q9y | GLU218 | -0.04 | -31.55 | -31.59 | 31.27 | -0.32 |
| 2q9y | MET221 | -0.38 | -3.86 | -4.24 | 3.29 | -0.95 |
| 2q9y | ASP226 | -0.07 | -34.34 | -34.41 | 33.71 | -0.70 |
| 2q9y | GLU233 | -0.03 | -28.47 | -28.5 | 28.08 | -0.42 |
| 2q9y | TYR295 | -0.45 | -16.81 | -17.26 | 16.48 | -0.78 |
