Binding information for 3i1y_ligand_2_2.mol2(FDBF00028)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3i1y_ligand_2_2.mol2 | 3i1y | 1 | -5.90 | C(NC=O)C | 5 |
Structure and binding mode of 3i1y_ligand_2_2.mol2(FDBF00028)
Important binding residues for 3i1y_ligand_2_2.mol2(FDBF00028)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3i1y | PHE267 | -0.77 | -0.28 | -1.05 | 0.61 | -0.45 |
| 3i1y | TRP336 | -0.72 | -0.61 | -1.33 | 0.47 | -0.85 |
| 3i1y | TYR383 | -0.24 | -6.59 | -6.83 | 6.48 | -0.35 |
| 3i1y | GLN384 | -0.39 | 0.49 | 0.1 | -0.63 | -0.53 |
| 3i1y | VAL498 | -0.36 | 0.07 | -0.29 | -0.26 | -0.55 |
