Binding information for 1xur_ligand_1_3.mol2(FDBF00024)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xur_ligand_1_3.mol2 | 1xur | 1 | -5.49 | CNC=O | 4 |
Structure and binding mode of 1xur_ligand_1_3.mol2(FDBF00024)
Important binding residues for 1xur_ligand_1_3.mol2(FDBF00024)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xur | LEU218 | -0.56 | -0.33 | -0.89 | 0.22 | -0.68 |
| 1xur | TYR244 | -0.79 | -1.30 | -2.09 | 0.53 | -1.56 |
| 1xur | THR245 | 0.28 | -4.10 | -3.82 | 2.01 | -1.81 |
