Binding information for 4djo_ligand_3_454.mol2(FDBF05641)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djo_ligand_3_454.mol2 | 4djo | 0.789474 | -6.10 | C(Cl)(Cl)C(=O)NCC | 8 |
Structure and binding mode of 4djo_ligand_3_454.mol2(FDBF05641)
Important binding residues for 4djo_ligand_3_454.mol2(FDBF05641)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djo | ALA28 | -1.06 | -1.38 | -2.44 | 0.45 | -1.99 |
| 4djo | ASP29 | -0.89 | -0.53 | -1.42 | 0.24 | -1.18 |
| 4djo | ASP30 | -1.10 | 0.59 | -0.51 | -0.27 | -0.79 |
| 4djo | ILE47 | -1.35 | 0.35 | -1 | -0.29 | -1.29 |
| 4djo | GLY48 | -0.15 | -3.38 | -3.53 | 2.89 | -0.65 |
| 4djo | ARG8 | -0.52 | -0.16 | -0.68 | 0.21 | -0.46 |
