Binding information for 2yi7_ligand.mol2(FDBF07584)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yi7_ligand.mol2 | 2yi7 | 0.260504 | -8.76 | n1nc(c(c2ccc(cc2)OCC)s1)c1c(cc(c(c1)Cl)O)O | 24 |
Structure and binding mode of 2yi7_ligand.mol2(FDBF07584)
Important binding residues for 2yi7_ligand.mol2(FDBF07584)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2yi7 | LEU48 | -0.92 | -0.65 | -1.57 | 0.82 | -0.76 |
| 2yi7 | ASN51 | -3.50 | -3.38 | -6.88 | 3.70 | -3.17 |
| 2yi7 | SER52 | -1.28 | -0.89 | -2.17 | 0.88 | -1.30 |
| 2yi7 | ALA55 | -1.58 | 0.42 | -1.16 | -0.74 | -1.91 |
| 2yi7 | GLY95 | -0.19 | 0.10 | -0.09 | -0.42 | -0.51 |
| 2yi7 | ILE96 | -0.86 | -0.11 | -0.97 | -0.21 | -1.18 |
| 2yi7 | GLY97 | -0.74 | -1.12 | -1.86 | 1.07 | -0.79 |
| 2yi7 | MET98 | -2.39 | -0.45 | -2.84 | 0.68 | -2.17 |
| 2yi7 | LEU107 | -1.22 | -0.09 | -1.31 | 0.80 | -0.51 |
| 2yi7 | THR109 | -0.80 | -0.07 | -0.87 | 0.07 | -0.80 |
| 2yi7 | PHE138 | -0.71 | -0.13 | -0.84 | 0.27 | -0.58 |
| 2yi7 | THR184 | -1.73 | -1.86 | -3.59 | 2.12 | -1.47 |
| 2yi7 | VAL186 | -0.57 | 0.53 | -0.04 | -0.35 | -0.39 |
