Binding information for 5ale_ligand_frag_0.mol2(FDBF01437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ale_ligand_frag_0.mol2 | 5ale | 1 | -6.86 | c1cc(ccc1Cl)O | 8 |
Structure and binding mode of 5ale_ligand_frag_0.mol2(FDBF01437)
Important binding residues for 5ale_ligand_frag_0.mol2(FDBF01437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ale | PHE267 | -0.91 | 0.15 | -0.76 | 0.20 | -0.55 |
| 5ale | TYR383 | -1.16 | -0.23 | -1.39 | 0.84 | -0.55 |
| 5ale | LEU408 | -0.60 | -0.10 | -0.7 | 0.09 | -0.60 |
| 5ale | MET419 | -0.90 | 0.45 | -0.45 | -0.23 | -0.68 |
| 5ale | VAL498 | -0.82 | -0.05 | -0.87 | -0.46 | -1.33 |
