Binding information for 3i1y_ligand_1_3.mol2(FDBF00024)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3i1y_ligand_1_3.mol2 | 3i1y | 1 | -5.59 | CNC=O | 4 |
Structure and binding mode of 3i1y_ligand_1_3.mol2(FDBF00024)
Important binding residues for 3i1y_ligand_1_3.mol2(FDBF00024)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3i1y | PHE267 | -0.65 | -0.24 | -0.89 | 0.48 | -0.41 |
| 3i1y | TRP336 | -0.69 | -0.62 | -1.31 | 0.49 | -0.81 |
| 3i1y | GLN384 | -0.37 | 0.50 | 0.13 | -0.62 | -0.50 |
| 3i1y | VAL498 | -0.19 | 0.07 | -0.12 | -0.19 | -0.31 |
