Binding information for 4azg_ligand_1_3.mol2(FDBF05801)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4azg_ligand_1_3.mol2 | 4azg | 0.935484 | -6.39 | O=C(O)Nc1ccccc1 | 10 |
Structure and binding mode of 4azg_ligand_1_3.mol2(FDBF05801)
Important binding residues for 4azg_ligand_1_3.mol2(FDBF05801)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4azg | ALA813 | -0.58 | 0.37 | -0.21 | -0.30 | -0.51 |
| 4azg | GLY875 | -0.11 | -1.56 | -1.67 | 1.36 | -0.31 |
| 4azg | TRP876 | -1.12 | -4.24 | -5.36 | 4.29 | -1.08 |
| 4azg | TYR902 | -0.19 | -19.06 | -19.25 | 18.93 | -0.32 |
