Binding information for 4osf_ligand_2_0.mol2(FDBF03474)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4osf_ligand_2_0.mol2 | 4osf | 1 | -7.44 | c1(ccc(cc1)CC)O | 9 |
Structure and binding mode of 4osf_ligand_2_0.mol2(FDBF03474)
Important binding residues for 4osf_ligand_2_0.mol2(FDBF03474)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4osf | MET3 | -1.33 | -0.16 | -1.49 | 0.41 | -1.09 |
| 4osf | HIS63 | -0.92 | 0.08 | -0.84 | -0.24 | -1.08 |
| 4osf | SER64 | -0.86 | 0.37 | -0.49 | 0.16 | -0.33 |
| 4osf | ILE65 | -1.01 | 0.14 | -0.87 | 0.26 | -0.61 |
| 4osf | MET102 | -0.74 | -0.06 | -0.8 | -0.00 | -0.80 |
| 4osf | VAL107 | -1.25 | 0.11 | -1.14 | -0.46 | -1.59 |
| 4osf | TYR96 | -1.63 | -0.11 | -1.74 | 0.86 | -0.88 |
| 4osf | ASN98 | 0.68 | -5.61 | -4.93 | 3.07 | -1.86 |
