Binding information for 5bvk_ligand_2_1.mol2(FDBF05863)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bvk_ligand_2_1.mol2 | 5bvk | 0.678571 | -7.35 | c1(ccccc1NC(=O)NC)Cl | 12 |
Structure and binding mode of 5bvk_ligand_2_1.mol2(FDBF05863)
Important binding residues for 5bvk_ligand_2_1.mol2(FDBF05863)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bvk | ILE675 | -0.88 | 0.12 | -0.76 | -0.04 | -0.81 |
| 5bvk | MET676 | -1.69 | -0.59 | -2.28 | 0.96 | -1.31 |
| 5bvk | LEU679 | -0.71 | 0.15 | -0.56 | 0.02 | -0.55 |
| 5bvk | ILE685 | -0.99 | -0.42 | -1.41 | 0.28 | -1.13 |
| 5bvk | ILE782 | -0.25 | -0.16 | -0.41 | 0.01 | -0.40 |
| 5bvk | ALA783 | -1.03 | -2.02 | -3.05 | 0.59 | -2.46 |
| 5bvk | ASP784 | -2.21 | -0.27 | -2.48 | 0.32 | -2.16 |
