Binding information for 1kvo_ligand_3_170.mol2(FDBF00228)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kvo_ligand_3_170.mol2 | 1kvo | 1 | -6.17 | C(NC(=O)C)C | 6 |
Structure and binding mode of 1kvo_ligand_3_170.mol2(FDBF00228)
Important binding residues for 1kvo_ligand_3_170.mol2(FDBF00228)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1kvo | HIS27 | -0.39 | 1.82 | 1.43 | -1.94 | -0.51 |
| 1kvo | CYS28 | -0.59 | -1.20 | -1.79 | 0.92 | -0.87 |
| 1kvo | GLY31 | -0.11 | 0.92 | 0.81 | -1.43 | -0.63 |
| 1kvo | HIS47 | -0.13 | -3.36 | -3.49 | 2.99 | -0.50 |
| 1kvo | TYR51 | -0.95 | 0.01 | -0.94 | 0.19 | -0.75 |
