Binding information for 4wke_ligand_frag_3.mol2(FDBF00537)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wke_ligand_frag_3.mol2 | 4wke | 1 | -5.54 | C1(=O)C=NC(=O)N1 | 7 |
Structure and binding mode of 4wke_ligand_frag_3.mol2(FDBF00537)
Important binding residues for 4wke_ligand_frag_3.mol2(FDBF00537)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wke | THR329 | -0.59 | 0.69 | 0.1 | -0.41 | -0.31 |
| 4wke | MET332 | -0.58 | -0.25 | -0.83 | 0.35 | -0.48 |
| 4wke | HIS361 | -0.83 | -0.14 | -0.97 | -0.22 | -1.19 |
