Binding information for 5bvk_ligand.mol2(FDBF05559)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bvk_ligand.mol2 | 5bvk | 0.602041 | -8.49 | c1(ccccc1NC(=O)NCc1cccnc1)Cl | 19 |
Structure and binding mode of 5bvk_ligand.mol2(FDBF05559)
Important binding residues for 5bvk_ligand.mol2(FDBF05559)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bvk | VAL624 | -0.60 | -0.19 | -0.79 | 0.05 | -0.74 |
| 5bvk | LYS655 | -1.88 | 3.75 | 1.87 | -3.14 | -1.27 |
| 5bvk | ILE675 | -0.90 | 0.94 | 0.04 | -0.96 | -0.91 |
| 5bvk | MET676 | -1.89 | -1.70 | -3.59 | 2.16 | -1.43 |
| 5bvk | LEU679 | -0.72 | -0.07 | -0.79 | 0.26 | -0.53 |
| 5bvk | ILE685 | -1.67 | -0.55 | -2.22 | 0.36 | -1.86 |
| 5bvk | MET699 | -1.05 | -0.09 | -1.14 | 0.33 | -0.81 |
| 5bvk | THR701 | -0.65 | -0.25 | -0.9 | 0.25 | -0.65 |
| 5bvk | ILE782 | -0.26 | -0.12 | -0.38 | -0.04 | -0.43 |
| 5bvk | ALA783 | -1.10 | -1.95 | -3.05 | 0.43 | -2.63 |
| 5bvk | ASP784 | -2.31 | -1.43 | -3.74 | 1.48 | -2.26 |
| 5bvk | PHE785 | -1.30 | 0.91 | -0.39 | 0.06 | -0.33 |
