Binding information for 2pvk_ligand_2_9.mol2(FDBF03644)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pvk_ligand_2_9.mol2 | 2pvk | 1 | -6.10 | [NH3+]Cc1ccc(cc1)Cl | 9 |
Structure and binding mode of 2pvk_ligand_2_9.mol2(FDBF03644)
Important binding residues for 2pvk_ligand_2_9.mol2(FDBF03644)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pvk | GLY46 | -0.51 | 0.70 | 0.19 | -0.52 | -0.33 |
| 2pvk | ASP120 | -0.78 | -16.21 | -16.99 | 16.64 | -0.34 |
| 2pvk | PHE121 | -0.52 | 0.89 | 0.37 | -0.77 | -0.39 |
| 2pvk | HIS160 | -1.35 | -2.08 | -3.43 | 2.67 | -0.76 |
| 2pvk | MET163 | -0.60 | -0.42 | -1.02 | 0.17 | -0.85 |
| 2pvk | ASP175 | -0.08 | -26.66 | -26.74 | 26.00 | -0.74 |
