Binding information for 3ekx_ligand_2_0.mol2(FDBF00665)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekx_ligand_2_0.mol2 | 3ekx | 0.921053 | -7.00 | C(=O)(N)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 14 |
Structure and binding mode of 3ekx_ligand_2_0.mol2(FDBF00665)
Important binding residues for 3ekx_ligand_2_0.mol2(FDBF00665)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekx | ILE50 | -0.69 | -0.38 | -1.07 | 0.15 | -0.92 |
| 3ekx | THR80 | -0.46 | 0.21 | -0.25 | -0.21 | -0.46 |
| 3ekx | PRO81 | -0.44 | 1.18 | 0.74 | -1.15 | -0.41 |
| 3ekx | VAL82 | -0.99 | -0.35 | -1.34 | 0.66 | -0.69 |
| 3ekx | ILE84 | -0.58 | 0.95 | 0.37 | -1.11 | -0.75 |
| 3ekx | ALA28 | -1.25 | 1.82 | 0.57 | -1.20 | -0.63 |
| 3ekx | ILE50 | -0.56 | 0.90 | 0.34 | -1.09 | -0.75 |
