Binding information for 1bsk_ligand_5_341.mol2(FDBF06984)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bsk_ligand_5_341.mol2 | 1bsk | 0.542857 | -6.25 | CCNC(=O)/C=C\C | 8 |
Structure and binding mode of 1bsk_ligand_5_341.mol2(FDBF06984)
Important binding residues for 1bsk_ligand_5_341.mol2(FDBF06984)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bsk | GLY43 | -0.44 | -2.61 | -3.05 | 1.31 | -1.74 |
| 1bsk | ILE44 | -0.99 | -2.66 | -3.65 | 1.28 | -2.37 |
| 1bsk | GLY45 | -0.53 | 0.36 | -0.17 | -0.33 | -0.50 |
| 1bsk | GLY89 | -1.07 | -1.02 | -2.09 | 1.63 | -0.46 |
| 1bsk | CYS90 | -0.82 | -0.12 | -0.94 | 0.22 | -0.73 |
| 1bsk | LEU91 | -0.48 | -0.06 | -0.54 | 0.11 | -0.44 |
| 1bsk | CYS129 | -0.46 | -0.26 | -0.72 | 0.39 | -0.33 |
| 1bsk | HIS132 | -0.92 | -0.27 | -1.19 | 0.12 | -1.07 |
