Binding information for 1a09_ligand_3_409.mol2(FDBF02108)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a09_ligand_3_409.mol2 | 1a09 | 0.892857 | -6.09 | Oc1c(CO)cc(cc1)C | 10 |
Structure and binding mode of 1a09_ligand_3_409.mol2(FDBF02108)
Important binding residues for 1a09_ligand_3_409.mol2(FDBF02108)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a09 | ARG158 | -0.91 | -2.90 | -3.81 | 2.99 | -0.83 |
| 1a09 | ARG178 | -0.44 | -0.78 | -1.22 | 0.64 | -0.57 |
| 1a09 | SER180 | 0.15 | -3.89 | -3.74 | -0.02 | -3.76 |
| 1a09 | GLU181 | -0.30 | 0.16 | -0.14 | -0.18 | -0.32 |
| 1a09 | ALA186 | -0.18 | -0.59 | -0.77 | 0.05 | -0.72 |
| 1a09 | HIS204 | -0.97 | 0.06 | -0.91 | 0.38 | -0.53 |
| 1a09 | TYR205 | -0.81 | -0.45 | -1.26 | 0.78 | -0.47 |
| 1a09 | LYS206 | -0.54 | -3.49 | -4.03 | 2.05 | -1.97 |
| 1a09 | ILE207 | -0.23 | -0.07 | -0.3 | -0.03 | -0.33 |
