Binding information for 1wbs_ligand_1_0.mol2(FDBF01340)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1wbs_ligand_1_0.mol2 | 1wbs | 0.862745 | -6.95 | Fc1cc(ccc1)N1CCOCC1 | 13 |
Structure and binding mode of 1wbs_ligand_1_0.mol2(FDBF01340)
Important binding residues for 1wbs_ligand_1_0.mol2(FDBF01340)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1wbs | LEU74 | -0.92 | -1.30 | -2.22 | 0.93 | -1.28 |
| 1wbs | LEU75 | -0.88 | 0.43 | -0.45 | 0.06 | -0.39 |
| 1wbs | ILE84 | -0.88 | 0.24 | -0.64 | 0.01 | -0.63 |
| 1wbs | ILE141 | -0.94 | -0.07 | -1.01 | -0.09 | -1.10 |
| 1wbs | HIS148 | -1.79 | -0.58 | -2.37 | 0.61 | -1.76 |
| 1wbs | ILE166 | -1.18 | -0.60 | -1.78 | 0.39 | -1.39 |
| 1wbs | LEU167 | -1.25 | 0.32 | -0.93 | -0.07 | -1.00 |
| 1wbs | ASP168 | -1.91 | 0.87 | -1.04 | 0.41 | -0.63 |
