Binding information for 3ekq_ligand_2_75.mol2(FDBF00665)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekq_ligand_2_75.mol2 | 3ekq | 0.921053 | -7.02 | C(=O)(N)[C@H]1[N@@H+](C[C@@H]2[C@H](C1)CCCC2)C | 14 |
Structure and binding mode of 3ekq_ligand_2_75.mol2(FDBF00665)
Important binding residues for 3ekq_ligand_2_75.mol2(FDBF00665)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekq | LEU23 | -0.78 | 17.74 | 16.96 | -17.36 | -0.40 |
| 3ekq | ILE50 | -0.58 | -0.47 | -1.05 | 0.30 | -0.75 |
| 3ekq | THR80 | -0.49 | 0.32 | -0.17 | -0.36 | -0.53 |
| 3ekq | PRO81 | -0.70 | 1.10 | 0.4 | -1.12 | -0.72 |
| 3ekq | ILE84 | -0.85 | 1.02 | 0.17 | -1.13 | -0.96 |
| 3ekq | ALA28 | -1.00 | 1.77 | 0.77 | -1.25 | -0.49 |
| 3ekq | VAL48 | -1.17 | -2.45 | -3.62 | 2.97 | -0.66 |
| 3ekq | GLY49 | -1.17 | 0.47 | -0.7 | 0.16 | -0.55 |
| 3ekq | ILE50 | -1.82 | 0.77 | -1.05 | -0.89 | -1.94 |
