Binding information for 3ekq_ligand_3_233.mol2(FDBF00410)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekq_ligand_3_233.mol2 | 3ekq | 1 | -7.23 | [C@H](O)(C)C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 | 14 |
Structure and binding mode of 3ekq_ligand_3_233.mol2(FDBF00410)
Important binding residues for 3ekq_ligand_3_233.mol2(FDBF00410)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekq | LEU23 | -0.80 | 17.04 | 16.24 | -16.77 | -0.54 |
| 3ekq | GLY27 | -0.70 | 0.15 | -0.55 | -1.50 | -2.05 |
| 3ekq | ALA28 | -0.69 | 0.70 | 0.01 | -0.39 | -0.38 |
| 3ekq | ILE50 | -0.29 | -0.17 | -0.46 | 0.14 | -0.31 |
| 3ekq | THR80 | -0.49 | 0.32 | -0.17 | -0.37 | -0.54 |
| 3ekq | PRO81 | -0.70 | 1.19 | 0.49 | -1.24 | -0.75 |
| 3ekq | ILE84 | -0.96 | 0.91 | -0.05 | -1.14 | -1.19 |
| 3ekq | GLY27 | -1.40 | -0.79 | -2.19 | 1.45 | -0.75 |
| 3ekq | ALA28 | -0.80 | 0.90 | 0.1 | -1.04 | -0.93 |
| 3ekq | ILE50 | -1.82 | 1.32 | -0.5 | -1.49 | -1.98 |
| 3ekq | ILE84 | -0.23 | 0.79 | 0.56 | -0.93 | -0.37 |
