Binding information for 1a09_ligand_4_1496.mol2(FDBF02109)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a09_ligand_4_1496.mol2 | 1a09 | 0.833333 | -6.17 | Oc1c(CO)cc(cc1)CC | 11 |
Structure and binding mode of 1a09_ligand_4_1496.mol2(FDBF02109)
Important binding residues for 1a09_ligand_4_1496.mol2(FDBF02109)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a09 | ARG158 | -1.03 | -2.97 | -4 | 3.30 | -0.71 |
| 1a09 | ARG178 | -0.44 | -0.87 | -1.31 | 0.74 | -0.56 |
| 1a09 | SER180 | 0.15 | -3.90 | -3.75 | -0.01 | -3.76 |
| 1a09 | GLU181 | -0.30 | 0.20 | -0.1 | -0.22 | -0.32 |
| 1a09 | ALA186 | -0.18 | -0.63 | -0.81 | 0.09 | -0.73 |
| 1a09 | TYR205 | -0.90 | -0.45 | -1.35 | 0.86 | -0.49 |
| 1a09 | LYS206 | -0.60 | -3.56 | -4.16 | 2.12 | -2.05 |
| 1a09 | ILE207 | -0.24 | -0.07 | -0.31 | -0.03 | -0.34 |
