Binding information for 3eq9_ligand_1_5.mol2(FDBF02932)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eq9_ligand_1_5.mol2 | 3eq9 | 0.944444 | -6.41 | c1(ccccc1)[C@@H]1NC(=O)NC1=O | 13 |
Structure and binding mode of 3eq9_ligand_1_5.mol2(FDBF02932)
Important binding residues for 3eq9_ligand_1_5.mol2(FDBF02932)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eq9 | PHE173 | -0.95 | -0.55 | -1.5 | 0.49 | -1.01 |
| 3eq9 | MET235 | -2.03 | 0.22 | -1.81 | 0.30 | -1.51 |
| 3eq9 | ARG252 | -1.85 | 1.11 | -0.74 | -1.13 | -1.87 |
| 3eq9 | GLY254 | -0.70 | -2.62 | -3.32 | 2.50 | -0.82 |
| 3eq9 | CYS255 | -0.59 | 0.11 | -0.48 | -0.02 | -0.50 |
| 3eq9 | ALA594 | -0.36 | -0.50 | -0.86 | 0.36 | -0.50 |
