Binding information for 1g85_ligand_3_0.mol2(FDBF07564)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1g85_ligand_3_0.mol2 | 1g85 | 1 | -6.33 | C(O)(CC)CC | 6 |
Structure and binding mode of 1g85_ligand_3_0.mol2(FDBF07564)
Important binding residues for 1g85_ligand_3_0.mol2(FDBF07564)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1g85 | THR38 | -0.66 | -0.11 | -0.77 | 0.36 | -0.41 |
| 1g85 | PHE54 | -0.68 | -1.00 | -1.68 | 1.21 | -0.48 |
| 1g85 | VAL69 | -0.45 | -0.10 | -0.55 | -0.09 | -0.64 |
| 1g85 | TYR83 | -1.16 | -0.02 | -1.18 | 0.57 | -0.60 |
| 1g85 | PHE89 | -0.43 | 0.06 | -0.37 | 0.02 | -0.36 |
