Binding information for 4djo_ligand_2_104.mol2(FDBF05635)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djo_ligand_2_104.mol2 | 4djo | 0.535714 | -5.81 | C(Cl)(Cl)C(=O)NC | 7 |
Structure and binding mode of 4djo_ligand_2_104.mol2(FDBF05635)
Important binding residues for 4djo_ligand_2_104.mol2(FDBF05635)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djo | ALA28 | -0.83 | -1.36 | -2.19 | 0.47 | -1.72 |
| 4djo | ASP29 | -0.87 | -0.68 | -1.55 | 0.35 | -1.19 |
| 4djo | ASP30 | -1.04 | 0.52 | -0.52 | -0.29 | -0.81 |
| 4djo | ILE47 | -1.35 | 0.35 | -1 | -0.29 | -1.29 |
| 4djo | GLY48 | 0.02 | -3.54 | -3.52 | 2.80 | -0.72 |
| 4djo | ARG8 | -0.51 | -0.09 | -0.6 | 0.15 | -0.46 |
| 4djo | ILE50 | -0.40 | 0.11 | -0.29 | -0.11 | -0.40 |
