Binding information for 3eq9_ligand_2_15.mol2(FDBF02932)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eq9_ligand_2_15.mol2 | 3eq9 | 0.906667 | -6.13 | CN1C(=O)N[C@@H](C1=O)c1ccccc1 | 14 |
Structure and binding mode of 3eq9_ligand_2_15.mol2(FDBF02932)
Important binding residues for 3eq9_ligand_2_15.mol2(FDBF02932)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eq9 | PHE173 | -1.36 | -0.84 | -2.2 | 0.62 | -1.58 |
| 3eq9 | MET235 | -1.28 | 0.51 | -0.77 | -0.09 | -0.86 |
| 3eq9 | ARG252 | -1.36 | 3.02 | 1.66 | -2.03 | -0.37 |
| 3eq9 | GLY254 | -0.98 | -2.84 | -3.82 | 2.81 | -1.01 |
| 3eq9 | CYS255 | -1.71 | -0.02 | -1.73 | 0.37 | -1.36 |
| 3eq9 | ILE591 | -0.75 | -0.51 | -1.26 | 0.86 | -0.40 |
| 3eq9 | ALA594 | -0.43 | -0.46 | -0.89 | 0.30 | -0.59 |
