Binding information for 5ak2_ligand_frag_4.mol2(FDBF01971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ak2_ligand_frag_4.mol2 | 5ak2 | 1 | -5.62 | C=CC(=O)O | 5 |
Structure and binding mode of 5ak2_ligand_frag_4.mol2(FDBF01971)
Important binding residues for 5ak2_ligand_frag_4.mol2(FDBF01971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ak2 | THR347 | -0.92 | -1.78 | -2.7 | 2.02 | -0.68 |
| 5ak2 | ALA350 | -0.38 | -1.47 | -1.85 | 1.12 | -0.74 |
| 5ak2 | TRP383 | -0.44 | -14.17 | -14.61 | 14.21 | -0.40 |
| 5ak2 | LEU525 | -0.37 | -0.27 | -0.64 | 0.20 | -0.44 |
| 5ak2 | VAL534 | -0.90 | -46.56 | -47.46 | 43.98 | -3.47 |
