Binding information for 4zxx_ligand_2_22.mol2(FDBF04390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4zxx_ligand_2_22.mol2 | 4zxx | 0.709302 | -6.29 | c1(cc(ccc1)NC(=O)C)[C@@H]1N(C=O)CCC1 | 17 |
Structure and binding mode of 4zxx_ligand_2_22.mol2(FDBF04390)
Important binding residues for 4zxx_ligand_2_22.mol2(FDBF04390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4zxx | HIS57 | -1.08 | -5.37 | -6.45 | 3.67 | -2.79 |
| 4zxx | THR99 | -0.31 | -0.04 | -0.35 | -0.00 | -0.36 |
| 4zxx | LYS192 | -2.03 | 1.13 | -0.9 | -0.92 | -1.82 |
