Binding information for 5aix_ligand_2_5.mol2(FDBF02966)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5aix_ligand_2_5.mol2 | 5aix | 0.561404 | -7.96 | c1cccc(c1)c1ccc(C(=O)N)cn1 | 15 |
Structure and binding mode of 5aix_ligand_2_5.mol2(FDBF02966)
Important binding residues for 5aix_ligand_2_5.mol2(FDBF02966)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5aix | TYR8 | -0.65 | 1.19 | 0.54 | -0.89 | -0.35 |
| 5aix | MET11 | -0.84 | 0.61 | -0.23 | -0.36 | -0.59 |
| 5aix | ARG12 | -0.24 | -1.70 | -1.94 | 1.45 | -0.48 |
| 5aix | GLY13 | -1.04 | -0.83 | -1.87 | 0.24 | -1.63 |
| 5aix | ARG14 | -2.63 | 3.76 | 1.13 | -2.63 | -1.50 |
| 5aix | MET99 | -1.57 | -0.24 | -1.81 | -0.09 | -1.90 |
| 5aix | TRP104 | -4.08 | 1.07 | -3.01 | -0.10 | -3.12 |
| 5aix | ILE155 | -0.25 | 0.18 | -0.07 | -0.28 | -0.35 |
| 5aix | CYS156 | -0.50 | -0.06 | -0.56 | 0.20 | -0.37 |
| 5aix | THR159 | -0.46 | -0.38 | -0.84 | 0.49 | -0.34 |
