Binding information for 3i1y_ligand_3_3.mol2(FDBF00193)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3i1y_ligand_3_3.mol2 | 3i1y | 1 | -7.28 | C(CC)c1ccccc1 | 9 |
Structure and binding mode of 3i1y_ligand_3_3.mol2(FDBF00193)
Important binding residues for 3i1y_ligand_3_3.mol2(FDBF00193)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3i1y | PHE267 | -1.42 | -0.19 | -1.61 | 0.77 | -0.84 |
| 3i1y | LEU408 | -0.88 | 0.03 | -0.85 | -0.06 | -0.91 |
| 3i1y | MET419 | -0.88 | -0.22 | -1.1 | 0.66 | -0.44 |
| 3i1y | LEU428 | -0.58 | 0.13 | -0.45 | 0.04 | -0.40 |
| 3i1y | VAL498 | -0.44 | 0.05 | -0.39 | -0.25 | -0.63 |
