Binding information for 5bpe_ligand_2_51.mol2(FDBF00784)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bpe_ligand_2_51.mol2 | 5bpe | 0.914286 | -6.27 | C1C[C@H](C(=O)NC1)CC | 9 |
Structure and binding mode of 5bpe_ligand_2_51.mol2(FDBF00784)
Important binding residues for 5bpe_ligand_2_51.mol2(FDBF00784)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bpe | THR142 | -1.12 | -6.13 | -7.25 | 5.44 | -1.81 |
| 5bpe | LYS143 | -1.83 | 0.94 | -0.89 | 0.36 | -0.53 |
| 5bpe | ALA144 | -0.99 | 0.14 | -0.85 | -0.26 | -1.11 |
| 5bpe | HIS161 | -0.46 | -6.06 | -6.52 | 4.19 | -2.33 |
| 5bpe | ASN165 | -0.53 | 0.14 | -0.39 | 0.02 | -0.36 |
