Binding information for 2xdl_ligand_2_4.mol2(FDBF03583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xdl_ligand_2_4.mol2 | 2xdl | 0.844444 | -7.17 | C(C)NC(=O)c1ccc(cc1)O | 12 |
Structure and binding mode of 2xdl_ligand_2_4.mol2(FDBF03583)
Important binding residues for 2xdl_ligand_2_4.mol2(FDBF03583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xdl | LEU48 | -0.64 | 0.34 | -0.3 | -0.10 | -0.40 |
| 2xdl | ASN51 | -1.67 | -0.96 | -2.63 | 0.25 | -2.38 |
| 2xdl | SER52 | -0.91 | 0.23 | -0.68 | 0.25 | -0.43 |
| 2xdl | ALA55 | -1.03 | -0.09 | -1.12 | -0.12 | -1.24 |
| 2xdl | ILE96 | -0.67 | -0.30 | -0.97 | 0.08 | -0.88 |
| 2xdl | GLY97 | -0.86 | -1.83 | -2.69 | 1.71 | -0.98 |
| 2xdl | MET98 | -1.95 | -0.53 | -2.48 | 0.59 | -1.89 |
| 2xdl | PHE138 | -0.51 | 0.39 | -0.12 | -0.20 | -0.32 |
| 2xdl | THR184 | -1.24 | -3.76 | -5 | 3.49 | -1.52 |
