Binding information for 1hxb_ligand_3_245.mol2(FDBF00410)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hxb_ligand_3_245.mol2 | 1hxb | 1 | -7.18 | C([N@H+]1CC[C@@H]2CCCC[C@@H]2C1)[C@H](C)O | 14 |
Structure and binding mode of 1hxb_ligand_3_245.mol2(FDBF00410)
Important binding residues for 1hxb_ligand_3_245.mol2(FDBF00410)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hxb | GLY27 | -0.68 | 0.09 | -0.59 | -0.63 | -1.22 |
| 1hxb | ILE50 | -0.35 | 1.65 | 1.3 | -1.66 | -0.37 |
| 1hxb | THR80 | -0.52 | 0.30 | -0.22 | -0.37 | -0.59 |
| 1hxb | ILE84 | -0.31 | 0.98 | 0.67 | -1.15 | -0.48 |
| 1hxb | GLY27 | -1.19 | -2.79 | -3.98 | 3.59 | -0.39 |
| 1hxb | ALA28 | -0.74 | 0.89 | 0.15 | -0.86 | -0.71 |
| 1hxb | ILE50 | -0.68 | 0.34 | -0.34 | -0.48 | -0.82 |
| 1hxb | ILE84 | -0.23 | 0.71 | 0.48 | -0.84 | -0.36 |
