Binding information for 3n7s_ligand_frag_8.mol2(FDBF07579)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n7s_ligand_frag_8.mol2 | 3n7s | 0.875 | -6.73 | c1cc(Br)c(c(Br)c1)O | 9 |
Structure and binding mode of 3n7s_ligand_frag_8.mol2(FDBF07579)
Important binding residues for 3n7s_ligand_frag_8.mol2(FDBF07579)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n7s | ARG38 | -1.22 | -2.35 | -3.57 | 2.20 | -1.37 |
| 3n7s | ILE41 | -1.07 | -0.21 | -1.28 | 0.05 | -1.23 |
| 3n7s | MET42 | -1.12 | 0.54 | -0.58 | -0.40 | -0.97 |
| 3n7s | ALA70 | -0.64 | -0.23 | -0.87 | 0.11 | -0.77 |
| 3n7s | ASP71 | -0.84 | -1.27 | -2.11 | 1.79 | -0.33 |
| 3n7s | TRP74 | -1.25 | -0.10 | -1.35 | 0.29 | -1.07 |
| 3n7s | TRP84 | -0.85 | -0.52 | -1.37 | 0.53 | -0.84 |
