Binding information for 1b8y_ligand_frag_1.mol2(FDBF00670)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b8y_ligand_frag_1.mol2 | 1b8y | 1 | -6.28 | C1CCC[NH2+]C1 | 6 |
Structure and binding mode of 1b8y_ligand_frag_1.mol2(FDBF00670)
Important binding residues for 1b8y_ligand_frag_1.mol2(FDBF00670)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b8y | VAL198 | -0.63 | -0.85 | -1.48 | 0.87 | -0.61 |
| 1b8y | HIS201 | -1.47 | 1.27 | -0.2 | -1.01 | -1.21 |
| 1b8y | LEU218 | -1.05 | -4.46 | -5.51 | 4.99 | -0.52 |
| 1b8y | TYR220 | -0.70 | -4.94 | -5.64 | 4.73 | -0.91 |
| 1b8y | HIS224 | -1.57 | -1.99 | -3.56 | 2.77 | -0.79 |
| 1b8y | ASP238 | -0.02 | -28.53 | -28.55 | 28.22 | -0.32 |
