Binding information for 2ykb_ligand_1_0.mol2(FDBF02114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ykb_ligand_1_0.mol2 | 2ykb | 0.84058 | -8.59 | c1ccc2c(c1)c1c(C2NC=O)cccc1 | 16 |
Structure and binding mode of 2ykb_ligand_1_0.mol2(FDBF02114)
Important binding residues for 2ykb_ligand_1_0.mol2(FDBF02114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ykb | ASN51 | -0.52 | -1.83 | -2.35 | 1.65 | -0.70 |
| 2ykb | MET98 | -1.25 | -0.52 | -1.77 | 0.56 | -1.21 |
| 2ykb | LEU103 | -0.99 | -0.24 | -1.23 | 0.41 | -0.83 |
| 2ykb | LEU107 | -2.67 | -0.67 | -3.34 | 0.33 | -3.01 |
| 2ykb | ILE110 | -0.68 | 0.14 | -0.54 | -0.14 | -0.68 |
| 2ykb | ALA111 | -0.43 | 0.14 | -0.29 | -0.16 | -0.45 |
| 2ykb | VAL136 | -0.68 | 0.02 | -0.66 | -0.00 | -0.66 |
| 2ykb | PHE138 | -2.95 | -0.51 | -3.46 | 0.98 | -2.48 |
| 2ykb | VAL150 | -0.82 | 0.02 | -0.8 | -0.06 | -0.86 |
