Binding information for 3eq9_ligand_2_18.mol2(FDBF02932)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eq9_ligand_2_18.mol2 | 3eq9 | 1 | -7.08 | c1(ccccc1)C1(NC(=O)NC1=O)c1ccccc1 | 19 |
Structure and binding mode of 3eq9_ligand_2_18.mol2(FDBF02932)
Important binding residues for 3eq9_ligand_2_18.mol2(FDBF02932)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eq9 | PHE173 | -1.01 | -0.53 | -1.54 | 0.45 | -1.09 |
| 3eq9 | MET235 | -2.10 | 0.18 | -1.92 | 0.32 | -1.60 |
| 3eq9 | ARG252 | -2.78 | 1.87 | -0.91 | -0.99 | -1.90 |
| 3eq9 | GLY254 | -1.05 | -2.80 | -3.85 | 2.78 | -1.07 |
| 3eq9 | CYS255 | -1.72 | -0.06 | -1.78 | 0.35 | -1.43 |
| 3eq9 | ALA594 | -0.39 | -0.48 | -0.87 | 0.35 | -0.52 |
