Binding information for 4azb_ligand_1_3.mol2(FDBF05801)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4azb_ligand_1_3.mol2 | 4azb | 0.935484 | -6.16 | c1(ccccc1)NC(=O)O | 10 |
Structure and binding mode of 4azb_ligand_1_3.mol2(FDBF05801)
Important binding residues for 4azb_ligand_1_3.mol2(FDBF05801)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4azb | TRP439 | -1.06 | 0.60 | -0.46 | -0.02 | -0.49 |
| 4azb | TYR469 | -1.12 | -3.62 | -4.74 | 3.82 | -0.92 |
| 4azb | GLY481 | -0.39 | -1.16 | -1.55 | 1.07 | -0.48 |
| 4azb | GLY482 | -0.41 | -0.35 | -0.76 | 0.34 | -0.42 |
