Binding information for 2xdl_ligand_2_3.mol2(FDBF03583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xdl_ligand_2_3.mol2 | 2xdl | 0.844444 | -7.14 | C(=O)(NCC)c1ccc(cc1)O | 12 |
Structure and binding mode of 2xdl_ligand_2_3.mol2(FDBF03583)
Important binding residues for 2xdl_ligand_2_3.mol2(FDBF03583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xdl | LEU48 | -0.65 | 0.30 | -0.35 | -0.05 | -0.40 |
| 2xdl | ASN51 | -2.06 | -0.94 | -3 | 0.51 | -2.49 |
| 2xdl | SER52 | -0.98 | 0.20 | -0.78 | 0.31 | -0.47 |
| 2xdl | ASP54 | -0.59 | -0.57 | -1.16 | 0.75 | -0.41 |
| 2xdl | ALA55 | -1.01 | -0.05 | -1.06 | -0.14 | -1.19 |
| 2xdl | ILE96 | -0.40 | -0.26 | -0.66 | 0.05 | -0.61 |
| 2xdl | GLY97 | -0.60 | -1.56 | -2.16 | 1.20 | -0.96 |
| 2xdl | MET98 | -1.67 | -0.50 | -2.17 | 0.54 | -1.63 |
| 2xdl | PHE138 | -0.52 | 0.42 | -0.1 | -0.21 | -0.31 |
| 2xdl | THR184 | -1.25 | -3.64 | -4.89 | 3.48 | -1.41 |
