Binding information for 5akl_ligand_3_6.mol2(FDBF00193)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5akl_ligand_3_6.mol2 | 5akl | 1 | -7.35 | C(Cc1ccccc1)C | 9 |
Structure and binding mode of 5akl_ligand_3_6.mol2(FDBF00193)
Important binding residues for 5akl_ligand_3_6.mol2(FDBF00193)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5akl | PHE267 | -1.64 | -0.44 | -2.08 | 1.03 | -1.06 |
| 5akl | TRP336 | -0.25 | -0.09 | -0.34 | 0.03 | -0.31 |
| 5akl | TYR383 | -1.71 | 0.17 | -1.54 | 0.71 | -0.82 |
| 5akl | LEU408 | -0.89 | 0.04 | -0.85 | -0.05 | -0.89 |
| 5akl | LEU428 | -0.47 | 0.09 | -0.38 | 0.06 | -0.33 |
| 5akl | VAL498 | -0.44 | 0.05 | -0.39 | -0.26 | -0.65 |
| 5akl | HIS524 | -1.05 | -0.03 | -1.08 | 0.58 | -0.50 |
