Binding information for 1qkb_ligand_1_5.mol2(FDBF00024)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qkb_ligand_1_5.mol2 | 1qkb | 1 | -5.49 | CNC=O | 4 |
Structure and binding mode of 1qkb_ligand_1_5.mol2(FDBF00024)
Important binding residues for 1qkb_ligand_1_5.mol2(FDBF00024)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qkb | GLU32 | 0.14 | -5.53 | -5.39 | 4.69 | -0.70 |
| 1qkb | GLY33 | -0.44 | -0.29 | -0.73 | 0.29 | -0.44 |
| 1qkb | VAL34 | -0.41 | -0.24 | -0.65 | 0.21 | -0.44 |
| 1qkb | TRP416 | -1.71 | -1.81 | -3.52 | 0.90 | -2.62 |
| 1qkb | CYS417 | -0.33 | -1.55 | -1.88 | 0.46 | -1.42 |
