Binding information for 4di2_ligand_5_406.mol2(FDBF02786)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4di2_ligand_5_406.mol2 | 4di2 | 1 | -6.55 | C[C@@H]([C@@H](C)O)NC(=O)CC | 10 |
Structure and binding mode of 4di2_ligand_5_406.mol2(FDBF02786)
Important binding residues for 4di2_ligand_5_406.mol2(FDBF02786)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4di2 | GLY34 | -0.75 | 1.52 | 0.77 | -1.56 | -0.79 |
| 4di2 | SER35 | -0.54 | 0.37 | -0.17 | -0.32 | -0.49 |
| 4di2 | TYR71 | -1.22 | -2.31 | -3.53 | 2.04 | -1.49 |
| 4di2 | THR72 | -1.23 | -5.00 | -6.23 | 5.18 | -1.05 |
| 4di2 | ILE118 | -0.32 | 0.17 | -0.15 | -0.24 | -0.39 |
| 4di2 | GLY230 | -0.95 | -2.33 | -3.28 | 1.79 | -1.49 |
