Binding information for 1ie9_ligand_1_3.mol2(FDBF07563)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ie9_ligand_1_3.mol2 | 1ie9 | 1 | -6.43 | CCC(O)(C)C | 6 |
Structure and binding mode of 1ie9_ligand_1_3.mol2(FDBF07563)
Important binding residues for 1ie9_ligand_1_3.mol2(FDBF07563)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ie9 | LEU227 | -0.41 | -0.10 | -0.51 | 0.07 | -0.44 |
| 1ie9 | LEU230 | -0.52 | 0.02 | -0.5 | 0.03 | -0.48 |
| 1ie9 | ALA231 | -0.39 | -0.02 | -0.41 | -0.03 | -0.45 |
| 1ie9 | VAL234 | -0.62 | 0.09 | -0.53 | -0.14 | -0.66 |
| 1ie9 | HIS397 | -0.09 | -2.70 | -2.79 | 1.80 | -1.00 |
| 1ie9 | TYR401 | -0.63 | -0.46 | -1.09 | 0.44 | -0.65 |
