Binding information for 1bxq_ligand_6_7381.mol2(FDBF00351)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bxq_ligand_6_7381.mol2 | 1bxq | 1 | -6.52 | C(C)NC(=O)[C@@H](NC(=O)C)C | 11 |
Structure and binding mode of 1bxq_ligand_6_7381.mol2(FDBF00351)
Important binding residues for 1bxq_ligand_6_7381.mol2(FDBF00351)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bxq | TYR75 | -1.36 | -1.30 | -2.66 | 0.95 | -1.71 |
| 1bxq | GLY76 | -0.76 | -1.66 | -2.42 | 1.32 | -1.10 |
| 1bxq | ASP77 | -1.55 | -6.51 | -8.06 | 7.70 | -0.36 |
| 1bxq | LEU121 | -0.29 | 0.09 | -0.2 | -0.12 | -0.32 |
| 1bxq | GLY215 | -0.77 | -1.88 | -2.65 | 1.96 | -0.68 |
| 1bxq | THR216 | -1.98 | -3.07 | -5.05 | 1.54 | -3.51 |
| 1bxq | THR217 | -0.87 | -1.73 | -2.6 | 1.18 | -1.42 |
