Binding information for 4wxi_ligand_3_33.mol2(FDBF03169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wxi_ligand_3_33.mol2 | 4wxi | 0.857143 | -6.79 | CCNC(=O)C1CCCCC1 | 11 |
Structure and binding mode of 4wxi_ligand_3_33.mol2(FDBF03169)
Important binding residues for 4wxi_ligand_3_33.mol2(FDBF03169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wxi | ALA190 | -0.93 | -0.43 | -1.36 | 0.66 | -0.70 |
| 4wxi | CYS191 | -1.46 | 1.82 | 0.36 | -0.70 | -0.34 |
| 4wxi | LYS192 | -1.50 | -1.53 | -3.03 | 0.91 | -2.12 |
| 4wxi | GLY193 | -0.52 | -2.52 | -3.04 | 1.56 | -1.49 |
| 4wxi | ASP194 | -0.80 | 1.44 | 0.64 | -2.01 | -1.37 |
| 4wxi | SER195 | -1.41 | -2.22 | -3.63 | 3.13 | -0.51 |
| 4wxi | THR213 | -0.61 | -0.01 | -0.62 | -0.03 | -0.66 |
| 4wxi | SER214 | -0.87 | -0.52 | -1.39 | 0.88 | -0.51 |
| 4wxi | TRP215 | -1.08 | 0.26 | -0.82 | 0.28 | -0.54 |
| 4wxi | GLY216 | -0.62 | -0.17 | -0.79 | 0.39 | -0.41 |
| 4wxi | CYS219 | -0.51 | -0.14 | -0.65 | 0.24 | -0.41 |
