Binding information for 1bdl_ligand_3_285.mol2(FDBF04192)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bdl_ligand_3_285.mol2 | 1bdl | 0.721311 | -6.60 | [C@@H](NC=O)(c1[nH+]cc[nH]1)C(C)C | 12 |
Structure and binding mode of 1bdl_ligand_3_285.mol2(FDBF04192)
Important binding residues for 1bdl_ligand_3_285.mol2(FDBF04192)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bdl | ALA28 | -0.89 | -1.10 | -1.99 | 0.78 | -1.21 |
| 1bdl | ASP29 | -0.71 | 1.89 | 1.18 | -2.69 | -1.50 |
| 1bdl | ILE47 | -0.89 | 0.30 | -0.59 | -0.29 | -0.87 |
| 1bdl | GLY48 | -0.46 | -2.96 | -3.42 | 2.83 | -0.59 |
| 1bdl | GLY49 | -0.78 | 0.15 | -0.63 | 0.23 | -0.40 |
| 1bdl | ILE50 | -0.59 | -0.00 | -0.59 | 0.19 | -0.40 |
| 1bdl | ILE84 | -0.61 | -0.07 | -0.68 | 0.06 | -0.62 |
| 1bdl | ILE50 | -1.40 | -0.05 | -1.45 | 0.08 | -1.38 |
