Binding information for 1hvk_ligand_3_18.mol2(FDBF04049)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hvk_ligand_3_18.mol2 | 1hvk | 1 | -6.21 | C(NC(=O)N(C)C)C(C)C | 10 |
Structure and binding mode of 1hvk_ligand_3_18.mol2(FDBF04049)
Important binding residues for 1hvk_ligand_3_18.mol2(FDBF04049)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hvk | ALA28 | -1.12 | -2.04 | -3.16 | 0.63 | -2.52 |
| 1hvk | ASP29 | -1.20 | 0.19 | -1.01 | -0.25 | -1.26 |
| 1hvk | ILE47 | -0.77 | 0.20 | -0.57 | -0.27 | -0.84 |
| 1hvk | GLY49 | -0.58 | -0.11 | -0.69 | 0.28 | -0.40 |
| 1hvk | ILE84 | -0.49 | 0.01 | -0.48 | -0.04 | -0.53 |
| 1hvk | ILE50 | -0.63 | 0.21 | -0.42 | -0.27 | -0.70 |
