Binding information for 4dus_ligand_4_65.mol2(FDBF02782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dus_ligand_4_65.mol2 | 4dus | 1 | -6.39 | [C@H](O)([C@@H](NC(=O)C)C)C | 9 |
Structure and binding mode of 4dus_ligand_4_65.mol2(FDBF02782)
Important binding residues for 4dus_ligand_4_65.mol2(FDBF02782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dus | GLY34 | -0.69 | 1.38 | 0.69 | -1.53 | -0.84 |
| 4dus | SER35 | -0.52 | 0.36 | -0.16 | -0.35 | -0.51 |
| 4dus | TYR71 | -1.83 | -2.03 | -3.86 | 1.99 | -1.87 |
| 4dus | THR72 | -0.71 | -4.31 | -5.02 | 3.79 | -1.24 |
| 4dus | ILE118 | -0.34 | 0.18 | -0.16 | -0.28 | -0.45 |
| 4dus | GLY230 | -0.32 | -2.84 | -3.16 | 1.98 | -1.18 |
| 4dus | THR231 | -1.19 | -0.20 | -1.39 | 0.80 | -0.59 |
