Binding information for 3ekq_ligand_3_285.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekq_ligand_3_285.mol2 | 3ekq | 1 | -8.35 | C(=O)(NC(C)(C)C)[C@H]1[N@@H+](C[C@@H]2[C@H](C1)CCCC2)C | 18 |
Structure and binding mode of 3ekq_ligand_3_285.mol2(FDBF00402)
Important binding residues for 3ekq_ligand_3_285.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekq | LEU23 | -0.79 | 17.45 | 16.66 | -17.06 | -0.40 |
| 3ekq | ILE50 | -1.23 | -0.41 | -1.64 | 0.29 | -1.35 |
| 3ekq | THR80 | -0.49 | 0.31 | -0.18 | -0.34 | -0.52 |
| 3ekq | PRO81 | -0.71 | 1.07 | 0.36 | -1.09 | -0.73 |
| 3ekq | ILE84 | -0.86 | 1.00 | 0.14 | -1.11 | -0.96 |
| 3ekq | ALA28 | -1.56 | 1.74 | 0.18 | -0.96 | -0.79 |
| 3ekq | VAL32 | -0.73 | -0.17 | -0.9 | 0.15 | -0.76 |
| 3ekq | VAL48 | -1.50 | -2.45 | -3.95 | 3.46 | -0.49 |
| 3ekq | GLY49 | -1.43 | 0.33 | -1.1 | 0.30 | -0.80 |
| 3ekq | ILE50 | -1.86 | 0.72 | -1.14 | -0.80 | -1.94 |
| 3ekq | ILE84 | -0.75 | 0.63 | -0.12 | -0.64 | -0.76 |
