Binding information for 3n9s_ligand_2_0.mol2(FDBF07472)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n9s_ligand_2_0.mol2 | 3n9s | 0.722222 | -6.05 | CCN(C=O)O | 6 |
Structure and binding mode of 3n9s_ligand_2_0.mol2(FDBF07472)
Important binding residues for 3n9s_ligand_2_0.mol2(FDBF07472)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n9s | ASP82 | 2.27 | -13.93 | -11.66 | 7.17 | -4.48 |
| 3n9s | HIS180 | -1.08 | -0.85 | -1.93 | 1.37 | -0.55 |
| 3n9s | HIS210 | -1.21 | 1.01 | -0.2 | -3.36 | -3.56 |
