Binding information for 1b6k_ligand_2_1.mol2(FDBF02736)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b6k_ligand_2_1.mol2 | 1b6k | 1 | -6.34 | C1CC(=O)N(C1)CC(C)C | 10 |
Structure and binding mode of 1b6k_ligand_2_1.mol2(FDBF02736)
Important binding residues for 1b6k_ligand_2_1.mol2(FDBF02736)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b6k | ALA28 | -0.98 | -1.64 | -2.62 | 0.58 | -2.04 |
| 1b6k | ASP29 | -1.15 | 0.95 | -0.2 | -1.05 | -1.25 |
| 1b6k | ILE47 | -0.81 | 0.34 | -0.47 | -0.32 | -0.80 |
| 1b6k | GLY49 | -0.55 | -0.09 | -0.64 | 0.17 | -0.48 |
| 1b6k | ILE84 | -0.58 | -0.01 | -0.59 | -0.02 | -0.62 |
| 1b6k | ILE150 | -0.80 | 0.16 | -0.64 | -0.20 | -0.84 |
