Binding information for 1kvo_ligand_5_1011.mol2(FDBF04054)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kvo_ligand_5_1011.mol2 | 1kvo | 1 | -6.79 | CCC(=O)NC(C)C | 8 |
Structure and binding mode of 1kvo_ligand_5_1011.mol2(FDBF04054)
Important binding residues for 1kvo_ligand_5_1011.mol2(FDBF04054)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1kvo | HIS27 | -0.44 | 1.77 | 1.33 | -1.98 | -0.64 |
| 1kvo | CYS28 | -0.73 | -1.21 | -1.94 | 1.00 | -0.94 |
| 1kvo | GLY31 | -0.12 | 0.89 | 0.77 | -1.46 | -0.69 |
| 1kvo | TYR51 | -1.15 | 0.02 | -1.13 | 0.37 | -0.77 |
