Binding information for 2xdl_ligand_3_0.mol2(FDBF03586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xdl_ligand_3_0.mol2 | 2xdl | 0.85 | -7.15 | C(=O)(NCC)c1cc(c(cc1)O)OC | 14 |
Structure and binding mode of 2xdl_ligand_3_0.mol2(FDBF03586)
Important binding residues for 2xdl_ligand_3_0.mol2(FDBF03586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xdl | LEU48 | -0.70 | 0.07 | -0.63 | 0.14 | -0.50 |
| 2xdl | ASN51 | -2.51 | -1.25 | -3.76 | 1.27 | -2.50 |
| 2xdl | SER52 | -1.00 | 0.19 | -0.81 | 0.24 | -0.57 |
| 2xdl | ASP54 | -0.60 | -1.01 | -1.61 | 1.21 | -0.40 |
| 2xdl | ALA55 | -1.02 | 0.03 | -0.99 | -0.19 | -1.18 |
| 2xdl | ILE96 | -0.40 | -0.21 | -0.61 | 0.01 | -0.61 |
| 2xdl | GLY97 | -0.61 | -1.60 | -2.21 | 1.25 | -0.97 |
| 2xdl | MET98 | -1.86 | -0.62 | -2.48 | 0.66 | -1.82 |
| 2xdl | LEU107 | -0.93 | -1.55 | -2.48 | 2.10 | -0.39 |
| 2xdl | PHE138 | -1.01 | 0.48 | -0.53 | -0.11 | -0.64 |
| 2xdl | THR184 | -1.30 | -3.58 | -4.88 | 3.49 | -1.39 |
| 2xdl | VAL186 | -0.50 | 0.87 | 0.37 | -0.68 | -0.32 |
