Binding information for 1hvk_ligand_3_953.mol2(FDBF04049)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hvk_ligand_3_953.mol2 | 1hvk | 1 | -6.19 | CN(C(=O)NCC(C)C)C | 10 |
Structure and binding mode of 1hvk_ligand_3_953.mol2(FDBF04049)
Important binding residues for 1hvk_ligand_3_953.mol2(FDBF04049)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hvk | ILE50 | -0.74 | 0.00 | -0.74 | -0.03 | -0.77 |
| 1hvk | ALA28 | -1.10 | -2.22 | -3.32 | 0.68 | -2.65 |
| 1hvk | ASP29 | -1.03 | -0.27 | -1.3 | -0.18 | -1.48 |
| 1hvk | ILE47 | -0.83 | 0.21 | -0.62 | -0.29 | -0.90 |
| 1hvk | GLY48 | -1.04 | -1.78 | -2.82 | 2.51 | -0.32 |
| 1hvk | ILE84 | -0.59 | 0.02 | -0.57 | -0.06 | -0.63 |
