Binding information for 3eq9_ligand_2_16.mol2(FDBF02932)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eq9_ligand_2_16.mol2 | 3eq9 | 0.906667 | -6.52 | CN1C(=O)N[C@@H](c2ccccc2)C1=O | 14 |
Structure and binding mode of 3eq9_ligand_2_16.mol2(FDBF02932)
Important binding residues for 3eq9_ligand_2_16.mol2(FDBF02932)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eq9 | PHE173 | -1.51 | -0.72 | -2.23 | 0.61 | -1.61 |
| 3eq9 | MET235 | -2.21 | 0.26 | -1.95 | 0.32 | -1.63 |
| 3eq9 | ARG252 | -1.86 | 0.98 | -0.88 | -1.00 | -1.88 |
| 3eq9 | GLY254 | -0.72 | -2.56 | -3.28 | 2.45 | -0.82 |
| 3eq9 | CYS255 | -0.64 | 0.15 | -0.49 | 0.01 | -0.48 |
| 3eq9 | ILE591 | -0.75 | -0.55 | -1.3 | 0.89 | -0.41 |
| 3eq9 | ALA594 | -0.41 | -0.47 | -0.88 | 0.31 | -0.57 |
