Binding information for 5bpe_ligand_2_49.mol2(FDBF07652)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bpe_ligand_2_49.mol2 | 5bpe | 0.545455 | -5.51 | C(C)[C@@H](O)C#N | 6 |
Structure and binding mode of 5bpe_ligand_2_49.mol2(FDBF07652)
Important binding residues for 5bpe_ligand_2_49.mol2(FDBF07652)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bpe | PHE25 | -0.61 | -0.09 | -0.7 | 0.22 | -0.48 |
| 5bpe | ALA144 | -0.18 | -1.03 | -1.21 | 0.56 | -0.65 |
| 5bpe | GLN146 | -0.43 | -0.77 | -1.2 | 0.82 | -0.38 |
| 5bpe | GLY163 | -0.52 | 0.21 | -0.31 | -0.03 | -0.34 |
