Binding information for 2xdl_ligand.mol2(FDBF03586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xdl_ligand.mol2 | 2xdl | 0.85 | -7.53 | c1(c(cc(cc1)C(=O)N(CC)CC)OC)O | 17 |
Structure and binding mode of 2xdl_ligand.mol2(FDBF03586)
Important binding residues for 2xdl_ligand.mol2(FDBF03586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xdl | LEU48 | -0.71 | 0.13 | -0.58 | 0.10 | -0.48 |
| 2xdl | ASN51 | -2.58 | -1.32 | -3.9 | 1.26 | -2.63 |
| 2xdl | SER52 | -1.01 | 0.17 | -0.84 | 0.31 | -0.53 |
| 2xdl | ASP54 | -0.65 | -0.93 | -1.58 | 1.17 | -0.41 |
| 2xdl | ALA55 | -1.04 | -0.07 | -1.11 | -0.18 | -1.29 |
| 2xdl | GLY95 | -0.12 | -0.20 | -0.32 | -0.07 | -0.38 |
| 2xdl | ILE96 | -0.77 | -0.27 | -1.04 | -0.02 | -1.06 |
| 2xdl | GLY97 | -0.91 | -1.87 | -2.78 | 1.82 | -0.96 |
| 2xdl | MET98 | -2.32 | -0.64 | -2.96 | 0.72 | -2.23 |
| 2xdl | LEU107 | -1.08 | -1.61 | -2.69 | 2.31 | -0.38 |
| 2xdl | PHE138 | -1.02 | 0.50 | -0.52 | -0.12 | -0.64 |
| 2xdl | GLY183 | -0.11 | -0.33 | -0.44 | 0.10 | -0.34 |
| 2xdl | THR184 | -1.30 | -3.86 | -5.16 | 3.58 | -1.58 |
