Binding information for 1wbt_ligand_1_0.mol2(FDBF01340)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1wbt_ligand_1_0.mol2 | 1wbt | 0.862745 | -6.96 | Fc1cc(ccc1)N1CCOCC1 | 13 |
Structure and binding mode of 1wbt_ligand_1_0.mol2(FDBF01340)
Important binding residues for 1wbt_ligand_1_0.mol2(FDBF01340)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1wbt | LEU74 | -1.14 | -0.33 | -1.47 | -0.03 | -1.50 |
| 1wbt | LEU75 | -1.00 | 0.35 | -0.65 | 0.24 | -0.40 |
| 1wbt | ILE84 | -1.00 | 0.25 | -0.75 | -0.02 | -0.77 |
| 1wbt | ILE141 | -0.70 | -0.23 | -0.93 | -0.07 | -0.99 |
| 1wbt | HIS148 | -1.12 | 0.20 | -0.92 | 0.50 | -0.42 |
| 1wbt | ILE166 | -0.85 | -0.52 | -1.37 | 0.50 | -0.87 |
| 1wbt | LEU167 | -1.13 | 0.15 | -0.98 | -0.06 | -1.04 |
| 1wbt | ASP168 | -1.85 | 1.38 | -0.47 | 0.07 | -0.40 |
