Binding information for 1bsk_ligand_4_205.mol2(FDBF03022)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bsk_ligand_4_205.mol2 | 1bsk | 0.230769 | -6.04 | CNC(=O)/C=C\C | 7 |
Structure and binding mode of 1bsk_ligand_4_205.mol2(FDBF03022)
Important binding residues for 1bsk_ligand_4_205.mol2(FDBF03022)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bsk | GLY43 | -0.40 | -2.62 | -3.02 | 1.33 | -1.68 |
| 1bsk | ILE44 | -0.96 | -2.67 | -3.63 | 1.30 | -2.32 |
| 1bsk | GLY45 | -0.52 | 0.35 | -0.17 | -0.32 | -0.50 |
| 1bsk | GLY89 | -1.00 | -1.06 | -2.06 | 1.40 | -0.67 |
| 1bsk | CYS90 | -0.64 | -0.11 | -0.75 | 0.19 | -0.57 |
| 1bsk | LEU91 | -0.38 | -0.05 | -0.43 | 0.12 | -0.31 |
| 1bsk | CYS129 | -0.45 | -0.27 | -0.72 | 0.39 | -0.33 |
| 1bsk | HIS132 | -0.91 | -0.27 | -1.18 | 0.11 | -1.07 |
