Binding information for 4kn1_ligand_3_11.mol2(FDBF00050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kn1_ligand_3_11.mol2 | 4kn1 | 1 | -6.96 | C(=O)(N)c1ccc(NC)cc1 | 11 |
Structure and binding mode of 4kn1_ligand_3_11.mol2(FDBF00050)
Important binding residues for 4kn1_ligand_3_11.mol2(FDBF00050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kn1 | TYR76 | -1.77 | -0.62 | -2.39 | 0.63 | -1.76 |
| 4kn1 | PHE78 | -1.33 | -0.37 | -1.7 | 0.53 | -1.16 |
| 4kn1 | TRP118 | -2.02 | -0.85 | -2.87 | 1.70 | -1.17 |
| 4kn1 | HIS151 | 0.14 | -3.12 | -2.98 | 2.21 | -0.77 |
| 4kn1 | TRP156 | -1.74 | 2.21 | 0.47 | -1.20 | -0.72 |
| 4kn1 | TRP187 | -0.75 | -0.12 | -0.87 | 0.41 | -0.46 |
