Binding information for 1yei_ligand_frag_0.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yei_ligand_frag_0.mol2 | 1yei | 1 | -7.07 | c1ccc(cc1)N(=O)=O | 9 |
Structure and binding mode of 1yei_ligand_frag_0.mol2(FDBF00779)
Important binding residues for 1yei_ligand_frag_0.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yei | ARG46 | -0.11 | -0.12 | -0.23 | -0.18 | -0.41 |
| 1yei | VAL89 | -0.54 | -0.11 | -0.65 | 0.02 | -0.63 |
| 1yei | GLY91 | -0.49 | 0.05 | -0.44 | -0.07 | -0.51 |
| 1yei | TYR96 | -1.78 | 0.04 | -1.74 | 0.38 | -1.36 |
| 1yei | HIS35 | -0.80 | -0.10 | -0.9 | 0.47 | -0.43 |
| 1yei | VAL37 | -0.48 | -0.13 | -0.61 | 0.10 | -0.51 |
| 1yei | TRP47 | -1.17 | -0.29 | -1.46 | 0.60 | -0.86 |
| 1yei | TRP95 | -3.14 | 0.82 | -2.32 | 0.38 | -1.95 |
