Binding information for 4wkp_ligand_5_0.mol2(FDBF00210)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wkp_ligand_5_0.mol2 | 4wkp | 0.443182 | -6.72 | C[N@H+]1C[C@@H]([C@@H](CCSC)C1)O | 11 |
Structure and binding mode of 4wkp_ligand_5_0.mol2(FDBF00210)
Important binding residues for 4wkp_ligand_5_0.mol2(FDBF00210)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wkp | ALA9 | -0.41 | 1.53 | 1.12 | -2.03 | -0.91 |
| 4wkp | MET10 | -1.22 | -16.82 | -18.04 | 17.16 | -0.87 |
| 4wkp | ILE52 | -1.53 | 2.73 | 1.2 | -3.03 | -1.83 |
| 4wkp | VAL78 | -0.75 | -3.03 | -3.78 | 2.48 | -1.30 |
| 4wkp | PHE153 | -0.92 | 1.84 | 0.92 | -1.50 | -0.58 |
| 4wkp | MET174 | -1.80 | -0.13 | -1.93 | -0.48 | -2.42 |
| 4wkp | GLU175 | 0.45 | -47.21 | -46.76 | 43.93 | -2.83 |
| 4wkp | PHE208 | -1.46 | 0.11 | -1.35 | 0.19 | -1.16 |
| 4wkp | LEU104 | -0.93 | 0.04 | -0.89 | -0.04 | -0.94 |
| 4wkp | PHE107 | -1.30 | 0.01 | -1.29 | 0.56 | -0.73 |
