Binding information for 3ekx_ligand_3_13.mol2(FDBF00410)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekx_ligand_3_13.mol2 | 3ekx | 1 | -7.22 | C[C@H](O)C[N@H+]1CC[C@H]2[C@H](CCCC2)C1 | 14 |
Structure and binding mode of 3ekx_ligand_3_13.mol2(FDBF00410)
Important binding residues for 3ekx_ligand_3_13.mol2(FDBF00410)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekx | GLY27 | -0.66 | 0.41 | -0.25 | -1.91 | -2.15 |
| 3ekx | ILE50 | -0.34 | 0.15 | -0.19 | -0.15 | -0.34 |
| 3ekx | THR80 | -0.46 | 0.20 | -0.26 | -0.20 | -0.46 |
| 3ekx | PRO81 | -0.45 | 1.22 | 0.77 | -1.20 | -0.43 |
| 3ekx | VAL82 | -0.99 | -0.39 | -1.38 | 0.68 | -0.70 |
| 3ekx | ILE84 | -0.70 | 0.88 | 0.18 | -1.13 | -0.95 |
| 3ekx | GLY27 | -1.23 | -1.53 | -2.76 | 2.27 | -0.49 |
| 3ekx | ALA28 | -1.00 | 0.92 | -0.08 | -1.00 | -1.08 |
| 3ekx | ILE50 | -0.55 | 1.48 | 0.93 | -1.66 | -0.72 |
| 3ekx | ILE84 | -0.23 | 0.74 | 0.51 | -0.88 | -0.37 |
