Binding information for 4gfd_ligand_1_1.mol2(FDBF07579)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gfd_ligand_1_1.mol2 | 4gfd | 0.913043 | -6.60 | c1cc(cc(c1)Br)O | 8 |
Structure and binding mode of 4gfd_ligand_1_1.mol2(FDBF07579)
Important binding residues for 4gfd_ligand_1_1.mol2(FDBF07579)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gfd | PRO38 | -0.82 | -0.24 | -1.06 | 0.29 | -0.77 |
| 4gfd | ILE47 | -0.45 | -0.29 | -0.74 | 0.14 | -0.60 |
| 4gfd | ARG48 | -1.94 | -1.88 | -3.82 | 1.94 | -1.88 |
| 4gfd | VAL51 | -0.91 | 0.15 | -0.76 | -0.22 | -0.98 |
| 4gfd | LEU52 | -0.57 | -0.76 | -1.33 | 0.80 | -0.53 |
| 4gfd | LEU65 | -0.38 | 0.09 | -0.29 | -0.10 | -0.39 |
| 4gfd | PHE66 | -1.73 | -0.03 | -1.76 | 0.28 | -1.47 |
