Binding information for 3bkl_ligand_1_0.mol2(FDBF03385)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bkl_ligand_1_0.mol2 | 3bkl | 0.981818 | -6.77 | c12ccccc1NC[C@@H]2C | 10 |
Structure and binding mode of 3bkl_ligand_1_0.mol2(FDBF03385)
Important binding residues for 3bkl_ligand_1_0.mol2(FDBF03385)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bkl | THR282 | -0.48 | -1.32 | -1.8 | 1.42 | -0.38 |
| 3bkl | VAL380 | -0.51 | -0.08 | -0.59 | -0.07 | -0.66 |
| 3bkl | TYR523 | -1.03 | 0.04 | -0.99 | 0.10 | -0.89 |
| 3bkl | PHE527 | -0.99 | 0.19 | -0.8 | 0.25 | -0.56 |
