Binding information for 4zxx_ligand_3_30.mol2(FDBF04390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4zxx_ligand_3_30.mol2 | 4zxx | 0.701149 | -6.52 | CC(=O)N1[C@@H](c2cc(ccc2)NC(=O)C)CCC1 | 18 |
Structure and binding mode of 4zxx_ligand_3_30.mol2(FDBF04390)
Important binding residues for 4zxx_ligand_3_30.mol2(FDBF04390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4zxx | HIS57 | -1.23 | -5.52 | -6.75 | 3.86 | -2.89 |
| 4zxx | THR99 | -0.32 | -0.04 | -0.36 | -0.00 | -0.36 |
| 4zxx | LYS192 | -2.13 | 1.15 | -0.98 | -0.79 | -1.77 |
