Binding information for 2q9y_ligand_4_0.mol2(FDBF00393)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q9y_ligand_4_0.mol2 | 2q9y | 1 | -6.43 | C(C)[N+](C)(CC)CC | 8 |
Structure and binding mode of 2q9y_ligand_4_0.mol2(FDBF00393)
Important binding residues for 2q9y_ligand_4_0.mol2(FDBF00393)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q9y | MET73 | -0.78 | -18.61 | -19.39 | 18.70 | -0.68 |
| 2q9y | LEU187 | -1.02 | -0.95 | -1.97 | 1.03 | -0.95 |
| 2q9y | VAL191 | -0.46 | 1.32 | 0.86 | -1.52 | -0.66 |
| 2q9y | MET221 | -0.79 | -3.78 | -4.57 | 3.38 | -1.19 |
| 2q9y | ASP226 | -0.08 | -34.65 | -34.73 | 34.42 | -0.31 |
| 2q9y | TYR295 | -0.92 | -17.76 | -18.68 | 17.81 | -0.88 |
