Binding information for 5aix_ligand_4_10.mol2(FDBF02971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5aix_ligand_4_10.mol2 | 5aix | 0.475862 | -8.76 | c1cccc(c1)c1ccc(C(=O)N[C@@H]2CC[N@@H+](C)CC2)cn1 | 22 |
Structure and binding mode of 5aix_ligand_4_10.mol2(FDBF02971)
Important binding residues for 5aix_ligand_4_10.mol2(FDBF02971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5aix | PHE9 | -1.42 | -0.19 | -1.61 | 0.00 | -1.61 |
| 5aix | MET11 | -1.31 | -0.14 | -1.45 | 0.47 | -0.98 |
| 5aix | ARG12 | -0.26 | 10.83 | 10.57 | -10.88 | -0.31 |
| 5aix | GLY13 | -1.06 | 0.35 | -0.71 | -0.85 | -1.57 |
| 5aix | ARG14 | -2.68 | 20.57 | 17.89 | -19.13 | -1.24 |
| 5aix | MET99 | -1.58 | -0.29 | -1.87 | 0.06 | -1.81 |
| 5aix | TRP104 | -4.86 | -0.42 | -5.28 | 1.96 | -3.33 |
| 5aix | ALA105 | -1.09 | 0.20 | -0.89 | -0.14 | -1.02 |
| 5aix | ILE155 | -0.25 | 0.06 | -0.19 | -0.14 | -0.33 |
| 5aix | CYS156 | -0.50 | -0.52 | -1.02 | 0.58 | -0.45 |
| 5aix | THR159 | -0.46 | 0.11 | -0.35 | -0.00 | -0.35 |
| 5aix | LEU199 | -1.07 | -13.22 | -14.29 | 13.80 | -0.48 |
