Binding information for 2ykc_ligand_1_0.mol2(FDBF02114)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ykc_ligand_1_0.mol2 | 2ykc | 0.84058 | -8.62 | c1ccc2c(c1)c1c(C2NC=O)cccc1 | 16 |
Structure and binding mode of 2ykc_ligand_1_0.mol2(FDBF02114)
Important binding residues for 2ykc_ligand_1_0.mol2(FDBF02114)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ykc | ASN51 | -0.80 | -2.01 | -2.81 | 1.80 | -1.01 |
| 2ykc | MET98 | -1.30 | -0.45 | -1.75 | 0.43 | -1.33 |
| 2ykc | LEU103 | -0.97 | -0.22 | -1.19 | 0.38 | -0.80 |
| 2ykc | LEU107 | -2.50 | -0.65 | -3.15 | 0.30 | -2.85 |
| 2ykc | ILE110 | -0.63 | 0.13 | -0.5 | -0.18 | -0.68 |
| 2ykc | ALA111 | -0.56 | 0.12 | -0.44 | -0.17 | -0.61 |
| 2ykc | VAL136 | -0.57 | -0.02 | -0.59 | 0.01 | -0.58 |
| 2ykc | PHE138 | -3.18 | -0.49 | -3.67 | 1.05 | -2.62 |
| 2ykc | VAL150 | -0.79 | 0.04 | -0.75 | -0.06 | -0.82 |
| 2ykc | TRP162 | -1.01 | 0.17 | -0.84 | 0.43 | -0.41 |
