Binding information for 3eq9_ligand_3_31.mol2(FDBF02932)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eq9_ligand_3_31.mol2 | 3eq9 | 0.96 | -7.19 | CN1C(=O)NC(c2ccccc2)(C1=O)c1ccccc1 | 20 |
Structure and binding mode of 3eq9_ligand_3_31.mol2(FDBF02932)
Important binding residues for 3eq9_ligand_3_31.mol2(FDBF02932)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eq9 | PHE173 | -1.56 | -0.69 | -2.25 | 0.55 | -1.70 |
| 3eq9 | MET235 | -2.28 | 0.24 | -2.04 | 0.33 | -1.71 |
| 3eq9 | ARG252 | -2.79 | 1.58 | -1.21 | -0.71 | -1.91 |
| 3eq9 | GLY254 | -1.07 | -2.74 | -3.81 | 2.73 | -1.08 |
| 3eq9 | CYS255 | -1.77 | -0.02 | -1.79 | 0.37 | -1.42 |
| 3eq9 | ILE591 | -0.77 | -0.63 | -1.4 | 1.02 | -0.38 |
| 3eq9 | ALA594 | -0.45 | -0.45 | -0.9 | 0.30 | -0.60 |
