Binding information for 5alw_ligand_frag_4.mol2(FDBF00561)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5alw_ligand_frag_4.mol2 | 5alw | 0.817073 | -6.97 | c1ccc2c(c1)CC(=O)N2 | 10 |
Structure and binding mode of 5alw_ligand_frag_4.mol2(FDBF00561)
Important binding residues for 5alw_ligand_frag_4.mol2(FDBF00561)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5alw | MET419 | -1.26 | -0.10 | -1.36 | 0.08 | -1.28 |
| 5alw | ASP496 | -1.00 | -5.71 | -6.71 | 4.72 | -1.99 |
| 5alw | PHE497 | -0.83 | -2.03 | -2.86 | 1.27 | -1.59 |
| 5alw | VAL498 | -1.32 | 0.84 | -0.48 | -0.85 | -1.32 |
| 5alw | HIS524 | -2.24 | 0.06 | -2.18 | 1.67 | -0.50 |
