Binding information for 4kx8_ligand_2_30.mol2(FDBF03090)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kx8_ligand_2_30.mol2 | 4kx8 | 1 | -5.68 | C(O)C(=O)NC | 6 |
Structure and binding mode of 4kx8_ligand_2_30.mol2(FDBF03090)
Important binding residues for 4kx8_ligand_2_30.mol2(FDBF03090)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kx8 | MET359 | -0.50 | -0.12 | -0.62 | 0.15 | -0.47 |
| 4kx8 | HIS393 | -1.03 | -2.97 | -4 | 2.95 | -1.05 |
| 4kx8 | GLU416 | -0.72 | 12.95 | 12.23 | -15.74 | -3.51 |
