Binding information for 1ayu_ligand_1_4.mol2(FDBF05238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ayu_ligand_1_4.mol2 | 1ayu | 0.818182 | -5.40 | O=C(O)NC | 5 |
Structure and binding mode of 1ayu_ligand_1_4.mol2(FDBF05238)
Important binding residues for 1ayu_ligand_1_4.mol2(FDBF05238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ayu | GLN19 | -0.02 | -13.22 | -13.24 | 6.87 | -6.37 |
| 1ayu | GLN21 | -0.54 | -1.11 | -1.65 | 0.89 | -0.75 |
| 1ayu | CYS22 | -0.54 | 2.01 | 1.47 | -1.83 | -0.37 |
| 1ayu | TRP184 | -0.84 | -1.82 | -2.66 | 2.12 | -0.53 |
