Binding information for 1bdr_ligand_4_713.mol2(FDBF04192)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bdr_ligand_4_713.mol2 | 1bdr | 0.803279 | -6.85 | c1([nH+]cc[nH]1)[C@H](C(C)C)NC(=O)C | 13 |
Structure and binding mode of 1bdr_ligand_4_713.mol2(FDBF04192)
Important binding residues for 1bdr_ligand_4_713.mol2(FDBF04192)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bdr | ILE50 | -0.65 | 0.05 | -0.6 | -0.03 | -0.64 |
| 1bdr | GLY27 | -0.63 | -4.84 | -5.47 | 2.68 | -2.79 |
| 1bdr | ALA28 | -1.34 | 0.06 | -1.28 | 0.65 | -0.63 |
| 1bdr | ASP29 | -1.31 | -4.58 | -5.89 | 5.52 | -0.37 |
| 1bdr | ILE47 | -1.19 | -0.62 | -1.81 | 0.27 | -1.55 |
| 1bdr | GLY49 | -0.82 | -0.97 | -1.79 | 0.88 | -0.90 |
| 1bdr | ILE84 | -0.61 | 0.11 | -0.5 | -0.13 | -0.64 |
