Binding information for 5bpe_ligand_1_8.mol2(FDBF07652)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bpe_ligand_1_8.mol2 | 5bpe | 0.75 | -5.39 | C[C@@H](O)C#N | 5 |
Structure and binding mode of 5bpe_ligand_1_8.mol2(FDBF07652)
Important binding residues for 5bpe_ligand_1_8.mol2(FDBF07652)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bpe | PHE25 | -0.61 | -0.07 | -0.68 | 0.21 | -0.47 |
| 5bpe | ALA144 | 0.07 | -1.01 | -0.94 | 0.56 | -0.38 |
| 5bpe | GLN146 | -0.34 | -0.76 | -1.1 | 0.78 | -0.31 |
