Binding information for 1ie9_ligand_frag_4.mol2(FDBF00042)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ie9_ligand_frag_4.mol2 | 1ie9 | 1 | -6.29 | CC(O)(C)C | 5 |
Structure and binding mode of 1ie9_ligand_frag_4.mol2(FDBF00042)
Important binding residues for 1ie9_ligand_frag_4.mol2(FDBF00042)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ie9 | LEU227 | -0.40 | -0.10 | -0.5 | 0.07 | -0.43 |
| 1ie9 | LEU230 | -0.41 | 0.02 | -0.39 | 0.02 | -0.37 |
| 1ie9 | ALA231 | -0.38 | -0.02 | -0.4 | -0.03 | -0.43 |
| 1ie9 | VAL234 | -0.62 | 0.09 | -0.53 | -0.13 | -0.67 |
| 1ie9 | HIS397 | 0.06 | -2.63 | -2.57 | 1.56 | -1.01 |
| 1ie9 | TYR401 | -0.61 | -0.46 | -1.07 | 0.43 | -0.64 |
