Binding information for 4wk7_ligand_3_6.mol2(FDBF03090)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wk7_ligand_3_6.mol2 | 4wk7 | 1 | -5.59 | CNC(=O)CO | 6 |
Structure and binding mode of 4wk7_ligand_3_6.mol2(FDBF03090)
Important binding residues for 4wk7_ligand_3_6.mol2(FDBF03090)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wk7 | THR329 | -1.11 | 0.30 | -0.81 | 0.14 | -0.68 |
| 4wk7 | LEU330 | -0.26 | -3.64 | -3.9 | 1.06 | -2.84 |
| 4wk7 | GLY331 | -0.58 | 0.22 | -0.36 | -0.30 | -0.66 |
| 4wk7 | THR358 | -0.41 | -0.45 | -0.86 | 0.44 | -0.42 |
| 4wk7 | HIS361 | -1.04 | -0.74 | -1.78 | 1.12 | -0.66 |
| 4wk7 | PRO393 | -0.66 | -1.02 | -1.68 | 1.32 | -0.36 |
| 4wk7 | VAL394 | -0.55 | 0.23 | -0.32 | -0.22 | -0.53 |
