Binding information for 5ali_ligand_1_1.mol2(FDBF00869)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ali_ligand_1_1.mol2 | 5ali | 1 | -7.35 | N(C(=O)N)c1ccccc1 | 10 |
Structure and binding mode of 5ali_ligand_1_1.mol2(FDBF00869)
Important binding residues for 5ali_ligand_1_1.mol2(FDBF00869)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ali | PHE267 | -0.98 | -0.95 | -1.93 | 1.49 | -0.45 |
| 5ali | TRP336 | -0.58 | -0.78 | -1.36 | 0.63 | -0.73 |
| 5ali | TYR383 | -0.11 | -7.61 | -7.72 | 7.18 | -0.55 |
| 5ali | LEU408 | -0.33 | 0.06 | -0.27 | -0.09 | -0.36 |
| 5ali | VAL498 | -0.94 | -0.05 | -0.99 | 0.01 | -0.98 |
| 5ali | LEU499 | -0.61 | 0.19 | -0.42 | -0.17 | -0.60 |
