Binding information for 5bs4_ligand_frag_6.mol2(FDBF07557)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bs4_ligand_frag_6.mol2 | 5bs4 | 0.656716 | -6.15 | O1C[C@@H]([C@H]2CCO[C@@H]12)[NH2+]C | 10 |
Structure and binding mode of 5bs4_ligand_frag_6.mol2(FDBF07557)
Important binding residues for 5bs4_ligand_frag_6.mol2(FDBF07557)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bs4 | ALA28 | -1.40 | 0.38 | -1.02 | -1.64 | -2.66 |
| 5bs4 | ASP29 | -1.47 | -26.43 | -27.9 | 26.85 | -1.05 |
| 5bs4 | ASP30 | -1.55 | -25.99 | -27.54 | 27.12 | -0.42 |
| 5bs4 | GLY48 | -0.40 | -6.43 | -6.83 | 6.20 | -0.62 |
| 5bs4 | GLY49 | -0.41 | -0.62 | -1.03 | 0.67 | -0.36 |
| 5bs4 | ARG8 | -0.36 | 11.82 | 11.46 | -11.78 | -0.31 |
| 5bs4 | ILE50 | -0.53 | 1.50 | 0.97 | -1.53 | -0.56 |
