Binding information for 2yke_ligand_1_2.mol2(FDBF01186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yke_ligand_1_2.mol2 | 2yke | 0.978261 | -6.99 | c1(cccc2c1cccn2)C(=O)N | 13 |
Structure and binding mode of 2yke_ligand_1_2.mol2(FDBF01186)
Important binding residues for 2yke_ligand_1_2.mol2(FDBF01186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yke | ASN51 | -1.78 | 1.19 | -0.59 | -0.46 | -1.04 |
| 2yke | SER52 | -0.83 | 0.40 | -0.43 | -0.20 | -0.62 |
| 2yke | ALA55 | -0.48 | -0.33 | -0.81 | 0.03 | -0.77 |
| 2yke | ILE96 | -0.42 | -0.04 | -0.46 | -0.01 | -0.46 |
| 2yke | GLY97 | -0.54 | -0.76 | -1.3 | 0.87 | -0.42 |
| 2yke | MET98 | -2.13 | -0.73 | -2.86 | 0.44 | -2.42 |
| 2yke | LEU107 | -0.82 | 0.24 | -0.58 | -0.29 | -0.86 |
| 2yke | PHE138 | -0.75 | -0.58 | -1.33 | 0.54 | -0.79 |
| 2yke | THR184 | -1.31 | -0.42 | -1.73 | 0.80 | -0.93 |
