Binding information for 2q9y_ligand_3_5.mol2(FDBF01799)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q9y_ligand_3_5.mol2 | 2q9y | 1 | -6.82 | c1(ccccc1)C[NH2+]CC | 10 |
Structure and binding mode of 2q9y_ligand_3_5.mol2(FDBF01799)
Important binding residues for 2q9y_ligand_3_5.mol2(FDBF01799)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q9y | MET73 | -0.87 | -19.07 | -19.94 | 18.75 | -1.19 |
| 2q9y | TYR93 | -0.52 | -1.90 | -2.42 | 1.96 | -0.46 |
| 2q9y | THR96 | -0.90 | 0.20 | -0.7 | 0.17 | -0.53 |
| 2q9y | LEU97 | -0.14 | 0.15 | 0.01 | -0.38 | -0.37 |
| 2q9y | ASP100 | -0.63 | -20.46 | -21.09 | 20.61 | -0.48 |
| 2q9y | PHE157 | -0.52 | -14.29 | -14.81 | 14.38 | -0.42 |
| 2q9y | LEU187 | -0.77 | -0.73 | -1.5 | 0.70 | -0.79 |
| 2q9y | MET221 | -0.47 | -3.50 | -3.97 | 3.16 | -0.82 |
| 2q9y | ASP226 | -0.03 | -32.48 | -32.51 | 32.07 | -0.44 |
| 2q9y | GLU233 | -0.02 | -27.83 | -27.85 | 27.49 | -0.37 |
| 2q9y | TYR295 | -0.58 | -17.92 | -18.5 | 17.36 | -1.14 |
