Binding information for 4dh6_ligand_5_231.mol2(FDBF02786)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dh6_ligand_5_231.mol2 | 4dh6 | 1 | -6.52 | C[C@@H](O)[C@@H](NC(=O)CC)C | 10 |
Structure and binding mode of 4dh6_ligand_5_231.mol2(FDBF02786)
Important binding residues for 4dh6_ligand_5_231.mol2(FDBF02786)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dh6 | GLY34 | -0.77 | 1.45 | 0.68 | -1.41 | -0.74 |
| 4dh6 | SER35 | -0.54 | 0.48 | -0.06 | -0.36 | -0.42 |
| 4dh6 | TYR71 | -1.61 | -2.16 | -3.77 | 1.94 | -1.83 |
| 4dh6 | THR72 | -1.25 | -4.72 | -5.97 | 4.62 | -1.35 |
| 4dh6 | ILE118 | -0.21 | 0.18 | -0.03 | -0.28 | -0.31 |
| 4dh6 | GLY230 | -0.29 | -2.67 | -2.96 | 1.91 | -1.05 |
| 4dh6 | THR231 | -1.20 | -0.26 | -1.46 | 0.74 | -0.72 |
