Binding information for 3eq9_ligand_1_4.mol2(FDBF02932)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eq9_ligand_1_4.mol2 | 3eq9 | 0.944444 | -6.02 | N1C(=O)N[C@@H](C1=O)c1ccccc1 | 13 |
Structure and binding mode of 3eq9_ligand_1_4.mol2(FDBF02932)
Important binding residues for 3eq9_ligand_1_4.mol2(FDBF02932)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eq9 | PHE173 | -0.81 | -0.68 | -1.49 | 0.51 | -0.97 |
| 3eq9 | MET235 | -1.11 | 0.46 | -0.65 | -0.11 | -0.75 |
| 3eq9 | ARG252 | -1.35 | 3.19 | 1.84 | -2.20 | -0.36 |
| 3eq9 | GLY254 | -0.96 | -2.90 | -3.86 | 2.86 | -1.00 |
| 3eq9 | CYS255 | -1.67 | -0.05 | -1.72 | 0.35 | -1.37 |
| 3eq9 | ASP256 | -0.38 | -1.66 | -2.04 | 1.74 | -0.31 |
| 3eq9 | ALA594 | -0.38 | -0.49 | -0.87 | 0.35 | -0.52 |
