Binding information for 4mbj_ligand_2_7.mol2(FDBF06425)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mbj_ligand_2_7.mol2 | 4mbj | 0.59375 | -6.51 | N(S(=O)(=O)C)c1c(cc(cc1)F)F | 13 |
Structure and binding mode of 4mbj_ligand_2_7.mol2(FDBF06425)
Important binding residues for 4mbj_ligand_2_7.mol2(FDBF06425)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mbj | ILE527 | -0.65 | 0.11 | -0.54 | 0.02 | -0.51 |
| 4mbj | THR529 | -1.06 | -0.05 | -1.11 | 0.38 | -0.72 |
| 4mbj | GLY593 | -0.99 | -0.94 | -1.93 | 1.11 | -0.82 |
| 4mbj | ASP594 | -1.53 | -1.53 | -3.06 | 0.87 | -2.19 |
| 4mbj | PHE595 | -1.05 | -0.07 | -1.12 | 0.23 | -0.89 |
| 4mbj | GLY596 | -0.46 | -1.08 | -1.54 | 0.63 | -0.92 |
