Binding information for 5bry_ligand_frag_8.mol2(FDBF07552)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bry_ligand_frag_8.mol2 | 5bry | 0.666667 | -6.11 | C1CO[C@H]2OC[C@@H]([C@@H]12)[NH2+]C | 10 |
Structure and binding mode of 5bry_ligand_frag_8.mol2(FDBF07552)
Important binding residues for 5bry_ligand_frag_8.mol2(FDBF07552)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bry | ARG8 | -0.36 | 11.30 | 10.94 | -11.29 | -0.35 |
| 5bry | ILE50 | -0.54 | 0.10 | -0.44 | -0.10 | -0.55 |
| 5bry | ALA28 | -1.34 | 0.41 | -0.93 | -1.49 | -2.42 |
| 5bry | ASP29 | -1.66 | -25.55 | -27.21 | 25.96 | -1.26 |
| 5bry | GLY49 | -0.41 | -0.66 | -1.07 | 0.72 | -0.35 |
