Binding information for 1kvo_ligand_6_2047.mol2(FDBF02005)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kvo_ligand_6_2047.mol2 | 1kvo | 1 | -6.99 | CCCC(=O)NC(C)C | 9 |
Structure and binding mode of 1kvo_ligand_6_2047.mol2(FDBF02005)
Important binding residues for 1kvo_ligand_6_2047.mol2(FDBF02005)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1kvo | PHE5 | -0.54 | 0.05 | -0.49 | 0.14 | -0.35 |
| 1kvo | HIS27 | -0.48 | 1.79 | 1.31 | -2.05 | -0.74 |
| 1kvo | CYS28 | -1.01 | -1.14 | -2.15 | 1.21 | -0.94 |
| 1kvo | GLY29 | -0.72 | 1.62 | 0.9 | -1.21 | -0.31 |
| 1kvo | GLY31 | -0.13 | 0.90 | 0.77 | -1.51 | -0.74 |
| 1kvo | TYR51 | -1.16 | 0.01 | -1.15 | 0.38 | -0.78 |
