Binding information for 1kvo_ligand_3_93.mol2(FDBF00228)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kvo_ligand_3_93.mol2 | 1kvo | 1 | -6.17 | C(NC(=O)C)C | 6 |
Structure and binding mode of 1kvo_ligand_3_93.mol2(FDBF00228)
Important binding residues for 1kvo_ligand_3_93.mol2(FDBF00228)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1kvo | HIS27 | -0.38 | 1.79 | 1.41 | -1.88 | -0.47 |
| 1kvo | CYS28 | -0.59 | -1.21 | -1.8 | 0.92 | -0.87 |
| 1kvo | GLY31 | -0.09 | 0.90 | 0.81 | -1.37 | -0.57 |
| 1kvo | HIS47 | -0.08 | -3.36 | -3.44 | 2.99 | -0.46 |
| 1kvo | TYR51 | -0.79 | 0.02 | -0.77 | 0.25 | -0.52 |
