Binding information for 1yej_ligand_frag_0.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yej_ligand_frag_0.mol2 | 1yej | 1 | -7.08 | c1ccc(cc1)N(=O)=O | 9 |
Structure and binding mode of 1yej_ligand_frag_0.mol2(FDBF00779)
Important binding residues for 1yej_ligand_frag_0.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yej | ARG46 | -0.11 | -0.15 | -0.26 | -0.19 | -0.45 |
| 1yej | VAL89 | -0.67 | -0.13 | -0.8 | 0.03 | -0.77 |
| 1yej | GLY91 | -0.44 | 0.04 | -0.4 | -0.05 | -0.45 |
| 1yej | TYR96 | -1.79 | 0.07 | -1.72 | 0.32 | -1.40 |
| 1yej | HIS35 | -0.90 | -0.17 | -1.07 | 0.46 | -0.61 |
| 1yej | VAL37 | -0.52 | -0.13 | -0.65 | 0.10 | -0.55 |
| 1yej | TRP47 | -1.17 | -0.29 | -1.46 | 0.63 | -0.84 |
| 1yej | TRP95 | -3.20 | 0.81 | -2.39 | 0.39 | -2.00 |
