Binding information for 2yi0_ligand.mol2(FDBF07584)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yi0_ligand.mol2 | 2yi0 | 0.264957 | -8.64 | n1nc(c(c2ccc(cc2)OC)s1)c1c(cc(c(c1)Cl)O)O | 23 |
Structure and binding mode of 2yi0_ligand.mol2(FDBF07584)
Important binding residues for 2yi0_ligand.mol2(FDBF07584)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yi0 | LEU48 | -0.92 | -0.54 | -1.46 | 0.73 | -0.74 |
| 2yi0 | ASN51 | -3.55 | -3.40 | -6.95 | 3.59 | -3.36 |
| 2yi0 | SER52 | -1.28 | -0.83 | -2.11 | 0.77 | -1.35 |
| 2yi0 | ALA55 | -1.51 | 0.18 | -1.33 | -0.60 | -1.93 |
| 2yi0 | GLY95 | -0.19 | 0.05 | -0.14 | -0.36 | -0.50 |
| 2yi0 | ILE96 | -0.88 | -0.14 | -1.02 | -0.08 | -1.10 |
| 2yi0 | GLY97 | -0.90 | -0.77 | -1.67 | 0.79 | -0.88 |
| 2yi0 | MET98 | -2.48 | -0.50 | -2.98 | 0.68 | -2.30 |
| 2yi0 | LEU107 | -1.22 | -0.29 | -1.51 | 1.13 | -0.39 |
| 2yi0 | THR109 | -0.77 | -0.21 | -0.98 | 0.17 | -0.81 |
| 2yi0 | PHE138 | -0.76 | -0.12 | -0.88 | 0.26 | -0.62 |
| 2yi0 | THR184 | -1.89 | -1.08 | -2.97 | 1.56 | -1.42 |
| 2yi0 | VAL186 | -0.53 | 0.32 | -0.21 | -0.15 | -0.36 |
