Binding information for 1bxq_ligand_4_1380.mol2(FDBF00231)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bxq_ligand_4_1380.mol2 | 1bxq | 1 | -6.00 | C(=O)N[C@@H](C)C(=O)NC | 9 |
Structure and binding mode of 1bxq_ligand_4_1380.mol2(FDBF00231)
Important binding residues for 1bxq_ligand_4_1380.mol2(FDBF00231)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1bxq | TYR75 | -1.07 | -1.31 | -2.38 | 0.81 | -1.57 |
| 1bxq | GLY76 | -0.74 | -1.64 | -2.38 | 1.30 | -1.08 |
| 1bxq | ASP77 | -1.25 | -6.60 | -7.85 | 6.92 | -0.93 |
| 1bxq | GLY215 | -0.75 | -2.02 | -2.77 | 1.80 | -0.97 |
| 1bxq | THR216 | -1.85 | -3.00 | -4.85 | 1.47 | -3.38 |
| 1bxq | THR217 | -0.66 | -1.63 | -2.29 | 1.00 | -1.29 |
