Binding information for 3az8_ligand_frag_0.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3az8_ligand_frag_0.mol2 | 3az8 | 1 | -6.96 | c1cc(ccc1)N(=O)=O | 9 |
Structure and binding mode of 3az8_ligand_frag_0.mol2(FDBF00779)
Important binding residues for 3az8_ligand_frag_0.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3az8 | PRO141 | -0.69 | 0.18 | -0.51 | -0.06 | -0.57 |
| 3az8 | GLN145 | -0.53 | -0.02 | -0.55 | 0.18 | -0.38 |
| 3az8 | TRP179 | -1.33 | -1.29 | -2.62 | 0.98 | -1.64 |
| 3az8 | PRO182 | -0.65 | -0.02 | -0.67 | 0.11 | -0.57 |
| 3az8 | LEU170 | -0.23 | -0.37 | -0.6 | -0.04 | -0.63 |
