Binding information for 4djo_ligand_3_439.mol2(FDBF05618)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djo_ligand_3_439.mol2 | 4djo | 0.727273 | -5.59 | CNC(=O)OCC | 7 |
Structure and binding mode of 4djo_ligand_3_439.mol2(FDBF05618)
Important binding residues for 4djo_ligand_3_439.mol2(FDBF05618)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djo | GLY27 | -0.65 | -0.48 | -1.13 | 0.71 | -0.42 |
| 4djo | ALA28 | -1.21 | -0.48 | -1.69 | 0.26 | -1.43 |
| 4djo | ILE47 | -0.41 | 0.18 | -0.23 | -0.15 | -0.38 |
| 4djo | GLY49 | -0.53 | -1.02 | -1.55 | 0.88 | -0.67 |
| 4djo | ILE84 | -0.47 | -0.02 | -0.49 | -0.01 | -0.49 |
| 4djo | ILE50 | -0.53 | -0.27 | -0.8 | 0.12 | -0.67 |
