Binding information for 4x6n_ligand_2_15.mol2(FDBF01130)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x6n_ligand_2_15.mol2 | 4x6n | 1 | -5.67 | C(=O)(NC)NC | 6 |
Structure and binding mode of 4x6n_ligand_2_15.mol2(FDBF01130)
Important binding residues for 4x6n_ligand_2_15.mol2(FDBF01130)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x6n | HIS57 | -0.53 | -0.40 | -0.93 | 0.54 | -0.39 |
| 4x6n | LYS192 | -1.11 | -2.09 | -3.2 | 0.89 | -2.32 |
| 4x6n | GLY193 | 0.03 | -3.33 | -3.3 | 1.39 | -1.90 |
| 4x6n | ASP194 | -0.60 | 1.13 | 0.53 | -1.51 | -0.98 |
| 4x6n | SER195 | -0.99 | -3.62 | -4.61 | 2.95 | -1.67 |
| 4x6n | THR213 | -0.26 | 0.09 | -0.17 | -0.17 | -0.34 |
