Binding information for 1qkb_ligand_2_50.mol2(FDBF00034)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qkb_ligand_2_50.mol2 | 1qkb | 1 | -6.32 | C(NC=O)C(C)C | 7 |
Structure and binding mode of 1qkb_ligand_2_50.mol2(FDBF00034)
Important binding residues for 1qkb_ligand_2_50.mol2(FDBF00034)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qkb | GLU32 | -0.78 | -5.47 | -6.25 | 5.48 | -0.77 |
| 1qkb | GLY33 | -0.71 | -0.31 | -1.02 | 0.35 | -0.67 |
| 1qkb | VAL34 | -0.50 | -0.23 | -0.73 | 0.23 | -0.49 |
| 1qkb | TRP416 | -2.19 | -1.78 | -3.97 | 1.18 | -2.79 |
| 1qkb | CYS417 | -0.36 | -1.55 | -1.91 | 0.50 | -1.41 |
