Binding information for 4kbc_ligand_1_1.mol2(FDBF00799)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kbc_ligand_1_1.mol2 | 4kbc | 0.698113 | -6.26 | C(O)c1ncccc1 | 8 |
Structure and binding mode of 4kbc_ligand_1_1.mol2(FDBF00799)
Important binding residues for 4kbc_ligand_1_1.mol2(FDBF00799)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kbc | ILE15 | -0.53 | -0.16 | -0.69 | 0.29 | -0.40 |
| 4kbc | ILE23 | -0.42 | 0.03 | -0.39 | -0.14 | -0.53 |
| 4kbc | ALA36 | -0.83 | -0.11 | -0.94 | 0.07 | -0.87 |
| 4kbc | MET82 | -0.32 | -0.31 | -0.63 | 0.05 | -0.58 |
| 4kbc | LEU84 | -1.41 | -1.22 | -2.63 | 0.03 | -2.60 |
| 4kbc | LEU85 | -1.06 | -2.35 | -3.41 | 1.62 | -1.79 |
| 4kbc | LEU135 | -0.97 | -0.05 | -1.02 | 0.06 | -0.96 |
