Binding information for 4btu_ligand_frag_6.mol2(FDBF00785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4btu_ligand_frag_6.mol2 | 4btu | 0.931034 | -6.02 | N1CCCCC1=O | 7 |
Structure and binding mode of 4btu_ligand_frag_6.mol2(FDBF00785)
Important binding residues for 4btu_ligand_frag_6.mol2(FDBF00785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4btu | THR98 | -0.58 | -0.08 | -0.66 | 0.35 | -0.31 |
| 4btu | TYR99 | -1.60 | -1.13 | -2.73 | 1.52 | -1.21 |
| 4btu | PHE174 | -1.39 | -0.13 | -1.52 | 0.31 | -1.21 |
| 4btu | TRP215 | -1.74 | -0.36 | -2.1 | 0.71 | -1.38 |
