Binding information for 2q9y_ligand_3_6.mol2(FDBF00070)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q9y_ligand_3_6.mol2 | 2q9y | 1 | -6.32 | C(C)[NH+](CC)CC | 7 |
Structure and binding mode of 2q9y_ligand_3_6.mol2(FDBF00070)
Important binding residues for 2q9y_ligand_3_6.mol2(FDBF00070)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q9y | MET73 | -0.74 | -19.04 | -19.78 | 18.81 | -0.97 |
| 2q9y | LEU187 | -0.93 | -1.02 | -1.95 | 0.99 | -0.96 |
| 2q9y | VAL191 | -0.46 | 1.38 | 0.92 | -1.43 | -0.51 |
| 2q9y | MET221 | -0.75 | -3.94 | -4.69 | 3.30 | -1.38 |
| 2q9y | ASP226 | -0.08 | -34.82 | -34.9 | 34.26 | -0.64 |
| 2q9y | GLU233 | -0.02 | -28.37 | -28.39 | 27.99 | -0.40 |
| 2q9y | TYR295 | -0.92 | -18.19 | -19.11 | 17.75 | -1.36 |
