Binding information for 4efu_ligand_frag_0.mol2(FDBF06669)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4efu_ligand_frag_0.mol2 | 4efu | 0.35 | -6.55 | c1c(cc2c(c1)c[nH+][nH]2)O | 10 |
Structure and binding mode of 4efu_ligand_frag_0.mol2(FDBF06669)
Important binding residues for 4efu_ligand_frag_0.mol2(FDBF06669)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4efu | LEU48 | -0.88 | 0.48 | -0.4 | -0.19 | -0.58 |
| 4efu | ASN51 | -2.04 | -1.90 | -3.94 | 1.71 | -2.23 |
| 4efu | ALA55 | -0.44 | -0.33 | -0.77 | -0.03 | -0.80 |
| 4efu | ASP93 | 0.83 | -8.13 | -7.3 | 6.30 | -1.01 |
| 4efu | GLY95 | -0.08 | -0.18 | -0.26 | -0.08 | -0.33 |
| 4efu | MET98 | -0.84 | -0.41 | -1.25 | 0.38 | -0.87 |
| 4efu | VAL150 | -0.23 | -0.12 | -0.35 | 0.02 | -0.33 |
| 4efu | THR184 | -1.09 | -1.52 | -2.61 | 1.65 | -0.96 |
| 4efu | VAL186 | -0.60 | 0.22 | -0.38 | -0.01 | -0.40 |
