Binding information for 3ekx_ligand_3_0.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekx_ligand_3_0.mol2 | 3ekx | 1 | -8.34 | C(=O)(NC(C)(C)C)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 18 |
Structure and binding mode of 3ekx_ligand_3_0.mol2(FDBF00402)
Important binding residues for 3ekx_ligand_3_0.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekx | ILE50 | -1.57 | -0.32 | -1.89 | 0.18 | -1.71 |
| 3ekx | THR80 | -0.47 | 0.21 | -0.26 | -0.20 | -0.45 |
| 3ekx | PRO81 | -0.45 | 1.15 | 0.7 | -1.11 | -0.41 |
| 3ekx | VAL82 | -1.00 | -0.34 | -1.34 | 0.65 | -0.69 |
| 3ekx | ILE84 | -0.59 | 0.93 | 0.34 | -1.09 | -0.75 |
| 3ekx | ALA28 | -1.71 | 1.77 | 0.06 | -0.80 | -0.74 |
| 3ekx | VAL32 | -0.63 | -14.04 | -14.67 | 14.17 | -0.50 |
| 3ekx | ILE47 | -0.69 | 1.08 | 0.39 | -0.94 | -0.55 |
| 3ekx | ILE50 | -0.60 | 0.84 | 0.24 | -0.99 | -0.75 |
| 3ekx | ILE84 | -0.71 | 0.59 | -0.12 | -0.61 | -0.73 |
