Binding information for 5ald_ligand_frag_0.mol2(FDBF00561)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ald_ligand_frag_0.mol2 | 5ald | 0.817073 | -7.03 | c1cc2c(cc1)CC(=O)N2 | 10 |
Structure and binding mode of 5ald_ligand_frag_0.mol2(FDBF00561)
Important binding residues for 5ald_ligand_frag_0.mol2(FDBF00561)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ald | ASP496 | -0.07 | -7.24 | -7.31 | 5.41 | -1.89 |
| 5ald | PHE497 | -1.03 | -1.98 | -3.01 | 1.25 | -1.75 |
| 5ald | VAL498 | -1.36 | 0.84 | -0.52 | -0.88 | -1.40 |
| 5ald | LEU499 | -0.36 | 0.39 | 0.03 | -0.36 | -0.33 |
| 5ald | HIS524 | -1.93 | -0.08 | -2.01 | 1.70 | -0.31 |
