Binding information for 4dum_ligand_1_5.mol2(FDBF01437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dum_ligand_1_5.mol2 | 4dum | 1 | -6.81 | Oc1ccc(Cl)cc1 | 8 |
Structure and binding mode of 4dum_ligand_1_5.mol2(FDBF01437)
Important binding residues for 4dum_ligand_1_5.mol2(FDBF01437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dum | TRP46 | -0.40 | 0.07 | -0.33 | -0.03 | -0.36 |
| 4dum | PHE47 | -0.29 | -0.12 | -0.41 | 0.00 | -0.40 |
| 4dum | PHE48 | -1.10 | 0.00 | -1.1 | 0.17 | -0.93 |
| 4dum | TRP56 | -0.67 | -0.13 | -0.8 | 0.34 | -0.45 |
| 4dum | LEU60 | -0.86 | -0.10 | -0.96 | 0.06 | -0.90 |
| 4dum | TYR91 | -0.45 | 0.06 | -0.39 | -0.05 | -0.44 |
| 4dum | VAL153 | -1.06 | -0.23 | -1.29 | 0.06 | -1.23 |
| 4dum | ASN155 | -0.32 | -0.16 | -0.48 | 0.13 | -0.34 |
