Binding information for 4azi_ligand_1_3.mol2(FDBF05801)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4azi_ligand_1_3.mol2 | 4azi | 0.935484 | -6.46 | O=C(O)Nc1ccccc1 | 10 |
Structure and binding mode of 4azi_ligand_1_3.mol2(FDBF05801)
Important binding residues for 4azi_ligand_1_3.mol2(FDBF05801)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4azi | ALA813 | -0.53 | 0.32 | -0.21 | -0.27 | -0.48 |
| 4azi | GLY875 | -0.09 | -21.43 | -21.52 | 21.19 | -0.33 |
| 4azi | TRP876 | -0.91 | 0.17 | -0.74 | 0.02 | -0.73 |
| 4azi | TYR902 | -0.26 | -19.93 | -20.19 | 19.78 | -0.42 |
