Binding information for 4dus_ligand_1_1.mol2(FDBF00007)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dus_ligand_1_1.mol2 | 4dus | 1 | -6.34 | CC(C)(C)C | 5 |
Structure and binding mode of 4dus_ligand_1_1.mol2(FDBF00007)
Important binding residues for 4dus_ligand_1_1.mol2(FDBF00007)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dus | SER35 | -0.67 | 0.02 | -0.65 | 0.13 | -0.51 |
| 4dus | VAL69 | -0.44 | 0.01 | -0.43 | -0.11 | -0.54 |
| 4dus | TYR71 | -0.98 | 0.01 | -0.97 | 0.58 | -0.39 |
| 4dus | ILE126 | -0.94 | -0.00 | -0.94 | 0.35 | -0.60 |
| 4dus | ARG128 | -1.17 | 0.05 | -1.12 | 0.60 | -0.52 |
