Binding information for 2q9y_ligand_3_2.mol2(FDBF01799)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q9y_ligand_3_2.mol2 | 2q9y | 1 | -6.82 | c1(ccccc1)C[NH2+]CC | 10 |
Structure and binding mode of 2q9y_ligand_3_2.mol2(FDBF01799)
Important binding residues for 2q9y_ligand_3_2.mol2(FDBF01799)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q9y | MET73 | -0.81 | -18.54 | -19.35 | 18.41 | -0.94 |
| 2q9y | TYR93 | -0.77 | -2.00 | -2.77 | 2.11 | -0.66 |
| 2q9y | THR96 | -0.92 | 0.32 | -0.6 | 0.07 | -0.54 |
| 2q9y | LEU97 | -0.14 | 0.14 | 0 | -0.39 | -0.39 |
| 2q9y | ASP100 | -0.63 | -20.40 | -21.03 | 20.57 | -0.46 |
| 2q9y | PHE157 | -0.54 | -14.65 | -15.19 | 14.76 | -0.44 |
| 2q9y | GLY186 | -0.50 | -2.90 | -3.4 | 2.94 | -0.46 |
| 2q9y | LEU187 | -1.39 | -0.92 | -2.31 | 0.87 | -1.44 |
| 2q9y | VAL191 | -0.34 | 1.28 | 0.94 | -1.27 | -0.33 |
| 2q9y | MET221 | -0.48 | -3.40 | -3.88 | 2.88 | -1.00 |
| 2q9y | ASP226 | -0.02 | -32.02 | -32.04 | 31.65 | -0.39 |
| 2q9y | GLU233 | -0.02 | -27.31 | -27.33 | 26.99 | -0.34 |
| 2q9y | TYR295 | -0.32 | -16.80 | -17.12 | 16.46 | -0.67 |
