Binding information for 4dr9_ligand_4_123.mol2(FDBF00031)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dr9_ligand_4_123.mol2 | 4dr9 | 1 | -6.23 | C(=O)(NC)C(C)C | 7 |
Structure and binding mode of 4dr9_ligand_4_123.mol2(FDBF00031)
Important binding residues for 4dr9_ligand_4_123.mol2(FDBF00031)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dr9 | GLY59 | -0.60 | -2.09 | -2.69 | 1.27 | -1.43 |
| 4dr9 | ILE60 | -1.06 | -2.92 | -3.98 | 1.32 | -2.66 |
| 4dr9 | GLY61 | -0.77 | -0.02 | -0.79 | 0.47 | -0.33 |
| 4dr9 | GLY108 | -0.88 | -1.52 | -2.4 | 1.30 | -1.10 |
