Binding information for 2yke_ligand_1_0.mol2(FDBF01884)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yke_ligand_1_0.mol2 | 2yke | 0.542553 | -8.21 | N(=C\1/[C@@H]2C=CC=CC2=C2[C@@H]1C=CC=C2)/C=O | 16 |
Structure and binding mode of 2yke_ligand_1_0.mol2(FDBF01884)
Important binding residues for 2yke_ligand_1_0.mol2(FDBF01884)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yke | ASN51 | -0.69 | -0.38 | -1.07 | 0.66 | -0.41 |
| 2yke | MET98 | -1.15 | 0.38 | -0.77 | 0.02 | -0.75 |
| 2yke | LEU103 | -0.95 | -0.34 | -1.29 | 0.55 | -0.74 |
| 2yke | LEU107 | -2.87 | -0.70 | -3.57 | 0.48 | -3.10 |
| 2yke | ILE110 | -0.78 | 0.16 | -0.62 | -0.10 | -0.72 |
| 2yke | ALA111 | -0.58 | 0.17 | -0.41 | -0.22 | -0.63 |
| 2yke | VAL136 | -0.72 | -0.11 | -0.83 | 0.15 | -0.68 |
| 2yke | PHE138 | -2.30 | -0.64 | -2.94 | 0.86 | -2.09 |
| 2yke | VAL150 | -0.79 | -0.03 | -0.82 | 0.00 | -0.81 |
| 2yke | TRP162 | -0.98 | 0.12 | -0.86 | 0.35 | -0.50 |
