Binding information for 3ivi_ligand_4_56.mol2(FDBF02782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ivi_ligand_4_56.mol2 | 3ivi | 1 | -6.40 | C[C@@H](O)[C@H](C)NC(=O)C | 9 |
Structure and binding mode of 3ivi_ligand_4_56.mol2(FDBF02782)
Important binding residues for 3ivi_ligand_4_56.mol2(FDBF02782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ivi | GLY95 | -0.71 | 1.47 | 0.76 | -1.57 | -0.81 |
| 3ivi | SER96 | -0.50 | 0.40 | -0.1 | -0.43 | -0.52 |
| 3ivi | TYR132 | -1.27 | -2.26 | -3.53 | 1.91 | -1.62 |
| 3ivi | THR133 | -1.25 | -1.46 | -2.71 | 1.62 | -1.09 |
| 3ivi | ILE179 | -0.23 | 0.18 | -0.05 | -0.27 | -0.32 |
| 3ivi | GLY291 | -1.06 | -2.07 | -3.13 | 1.64 | -1.49 |
| 3ivi | THR292 | -1.13 | -0.26 | -1.39 | 0.90 | -0.49 |
