Binding information for 4kn0_ligand_3_15.mol2(FDBF00050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kn0_ligand_3_15.mol2 | 4kn0 | 1 | -7.06 | CN(c1ccc(cc1)C(=O)N)C | 12 |
Structure and binding mode of 4kn0_ligand_3_15.mol2(FDBF00050)
Important binding residues for 4kn0_ligand_3_15.mol2(FDBF00050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kn0 | TYR76 | -1.69 | 0.10 | -1.59 | 0.36 | -1.24 |
| 4kn0 | PHE78 | -1.54 | -0.63 | -2.17 | 0.89 | -1.28 |
| 4kn0 | TRP118 | -1.69 | -0.28 | -1.97 | 0.98 | -0.98 |
| 4kn0 | HIS151 | -0.80 | -2.86 | -3.66 | 2.25 | -1.41 |
| 4kn0 | TRP156 | -1.64 | 1.97 | 0.33 | -1.02 | -0.68 |
