Binding information for 2xdl_ligand_3_1.mol2(FDBF03586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xdl_ligand_3_1.mol2 | 2xdl | 0.85 | -7.17 | C(C)NC(=O)c1cc(c(cc1)O)OC | 14 |
Structure and binding mode of 2xdl_ligand_3_1.mol2(FDBF03586)
Important binding residues for 2xdl_ligand_3_1.mol2(FDBF03586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xdl | LEU48 | -0.70 | 0.08 | -0.62 | 0.11 | -0.50 |
| 2xdl | ASN51 | -2.13 | -1.16 | -3.29 | 0.94 | -2.35 |
| 2xdl | SER52 | -0.93 | 0.24 | -0.69 | 0.15 | -0.54 |
| 2xdl | ALA55 | -1.04 | 0.00 | -1.04 | -0.18 | -1.22 |
| 2xdl | ILE96 | -0.67 | -0.26 | -0.93 | 0.04 | -0.88 |
| 2xdl | GLY97 | -0.86 | -1.85 | -2.71 | 1.74 | -0.98 |
| 2xdl | MET98 | -2.14 | -0.63 | -2.77 | 0.72 | -2.06 |
| 2xdl | LEU107 | -1.00 | -1.56 | -2.56 | 2.17 | -0.38 |
| 2xdl | PHE138 | -1.00 | 0.47 | -0.53 | -0.11 | -0.63 |
| 2xdl | THR184 | -1.29 | -3.74 | -5.03 | 3.55 | -1.48 |
| 2xdl | VAL186 | -0.50 | 0.85 | 0.35 | -0.67 | -0.32 |
