Binding information for 2ykj_ligand_1_1.mol2(FDBF00242)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ykj_ligand_1_1.mol2 | 2ykj | 0.589744 | -8.58 | N(C=O)C1c2ccccc2c2c1cccc2 | 16 |
Structure and binding mode of 2ykj_ligand_1_1.mol2(FDBF00242)
Important binding residues for 2ykj_ligand_1_1.mol2(FDBF00242)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ykj | ASN51 | -0.75 | -2.02 | -2.77 | 1.79 | -0.98 |
| 2ykj | MET98 | -1.30 | -0.30 | -1.6 | 0.39 | -1.22 |
| 2ykj | LEU103 | -0.96 | -0.20 | -1.16 | 0.37 | -0.79 |
| 2ykj | LEU107 | -2.60 | -0.65 | -3.25 | 0.29 | -2.96 |
| 2ykj | ILE110 | -0.58 | 0.12 | -0.46 | -0.16 | -0.63 |
| 2ykj | ALA111 | -0.56 | 0.14 | -0.42 | -0.15 | -0.58 |
| 2ykj | VAL136 | -0.63 | 0.01 | -0.62 | -0.01 | -0.63 |
| 2ykj | PHE138 | -3.14 | -0.60 | -3.74 | 1.03 | -2.71 |
| 2ykj | VAL150 | -0.80 | 0.03 | -0.77 | -0.06 | -0.83 |
| 2ykj | TRP162 | -0.92 | 0.15 | -0.77 | 0.41 | -0.36 |
