Binding information for 4kup_ligand.mol2(FDBF07493)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kup_ligand.mol2 | 4kup | 0.477612 | -9.29 | C(=N\NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)/c1c(C)cc(C)cc1C | 27 |
Structure and binding mode of 4kup_ligand.mol2(FDBF07493)
Important binding residues for 4kup_ligand.mol2(FDBF07493)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kup | ASP35 | 0.32 | -50.79 | -50.47 | 43.51 | -6.96 |
| 4kup | SER38 | -0.29 | 1.17 | 0.88 | -1.39 | -0.51 |
| 4kup | TYR79 | -2.08 | 0.91 | -1.17 | -0.56 | -1.74 |
| 4kup | GLY80 | -1.28 | -0.30 | -1.58 | 0.59 | -0.99 |
| 4kup | ASP81 | -3.53 | -25.97 | -29.5 | 26.78 | -2.72 |
| 4kup | SER83 | -0.83 | 1.85 | 1.02 | -1.33 | -0.31 |
| 4kup | PHE116 | -1.35 | -12.22 | -13.57 | 12.71 | -0.86 |
| 4kup | ILE122 | -0.41 | -11.41 | -11.82 | 11.40 | -0.42 |
| 4kup | LEU125 | -1.11 | 0.99 | -0.12 | -1.12 | -1.24 |
| 4kup | ASP219 | -0.31 | -54.01 | -54.32 | 46.50 | -7.82 |
| 4kup | THR222 | -1.03 | -4.11 | -5.14 | 0.44 | -4.69 |
| 4kup | ILE300 | -1.76 | 0.04 | -1.72 | -0.14 | -1.86 |
| 4kup | ILE304 | -0.88 | -16.82 | -17.7 | 16.85 | -0.84 |
