Binding information for 4wxi_ligand_2_17.mol2(FDBF03161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wxi_ligand_2_17.mol2 | 4wxi | 0.774194 | -6.65 | CNC(=O)C1CCCCC1 | 10 |
Structure and binding mode of 4wxi_ligand_2_17.mol2(FDBF03161)
Important binding residues for 4wxi_ligand_2_17.mol2(FDBF03161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wxi | HIS57 | -0.52 | -0.27 | -0.79 | 0.45 | -0.35 |
| 4wxi | ALA190 | -0.93 | -0.44 | -1.37 | 0.67 | -0.69 |
| 4wxi | CYS191 | -1.45 | 1.83 | 0.38 | -0.71 | -0.32 |
| 4wxi | LYS192 | -1.46 | -1.57 | -3.03 | 0.92 | -2.12 |
| 4wxi | GLY193 | -0.51 | -2.53 | -3.04 | 1.58 | -1.46 |
| 4wxi | ASP194 | -0.79 | 1.45 | 0.66 | -2.00 | -1.35 |
| 4wxi | SER195 | -1.42 | -2.37 | -3.79 | 3.10 | -0.70 |
| 4wxi | THR213 | -0.61 | -0.01 | -0.62 | -0.01 | -0.63 |
| 4wxi | SER214 | -0.84 | -0.52 | -1.36 | 0.84 | -0.52 |
| 4wxi | TRP215 | -1.06 | 0.25 | -0.81 | 0.27 | -0.55 |
| 4wxi | GLY216 | -0.61 | -0.18 | -0.79 | 0.38 | -0.41 |
| 4wxi | CYS219 | -0.51 | -0.14 | -0.65 | 0.23 | -0.41 |
