Binding information for 4dff_ligand.mol2(FDBF06777)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dff_ligand.mol2 | 4dff | 0.469136 | -7.46 | c1c2c(cc(c1OC)OC)CCn1cnc(c21)c1cncs1 | 23 |
Structure and binding mode of 4dff_ligand.mol2(FDBF06777)
Important binding residues for 4dff_ligand.mol2(FDBF06777)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dff | LEU635 | -1.59 | -0.24 | -1.83 | 0.08 | -1.74 |
| 4dff | LEU675 | -0.75 | -0.23 | -0.98 | 0.22 | -0.77 |
| 4dff | VAL678 | -0.41 | 0.10 | -0.31 | -0.17 | -0.48 |
| 4dff | ILE692 | -1.41 | 0.61 | -0.8 | -0.51 | -1.32 |
| 4dff | PHE696 | -1.68 | 0.01 | -1.67 | 0.40 | -1.27 |
| 4dff | GLN726 | -0.55 | -2.88 | -3.43 | 2.21 | -1.22 |
| 4dff | PHE729 | -3.70 | 0.53 | -3.17 | 0.59 | -2.57 |
