Binding information for 1a09_ligand_2_66.mol2(FDBF02108)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a09_ligand_2_66.mol2 | 1a09 | 1 | -5.96 | Oc1c(CO)cccc1 | 9 |
Structure and binding mode of 1a09_ligand_2_66.mol2(FDBF02108)
Important binding residues for 1a09_ligand_2_66.mol2(FDBF02108)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a09 | ARG158 | -0.86 | -2.84 | -3.7 | 2.88 | -0.81 |
| 1a09 | ARG178 | -0.43 | -0.74 | -1.17 | 0.62 | -0.56 |
| 1a09 | SER180 | 0.16 | -3.89 | -3.73 | -0.02 | -3.74 |
| 1a09 | GLU181 | -0.30 | 0.16 | -0.14 | -0.18 | -0.32 |
| 1a09 | ALA186 | -0.18 | -0.58 | -0.76 | 0.04 | -0.72 |
| 1a09 | HIS204 | -0.73 | 0.07 | -0.66 | 0.16 | -0.50 |
| 1a09 | TYR205 | -0.67 | -0.47 | -1.14 | 0.70 | -0.44 |
| 1a09 | LYS206 | -0.24 | -3.44 | -3.68 | 1.91 | -1.76 |
| 1a09 | ILE207 | -0.23 | -0.07 | -0.3 | -0.03 | -0.32 |
