sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.790 Å
X-ray
2009-06-26
| Name: | Hemagglutinin-esterase |
|---|---|
| ID: | Q70KP4_9NIDO |
| AC: | Q70KP4 |
| Organism: | Porcine torovirus |
| Reign: | Viruses |
| TaxID: | 237020 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 88 % |
| C | 12 % |
| B-Factor: | 23.135 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.267 | 297.000 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | SIO |
|---|---|
| Formula: | C16H24NO11 |
| Molecular weight: | 406.362 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.21 % |
| Polar Surface area: | 180.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 11 |
| H-Bond Donors: | 3 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| -13.7625 | -11.1493 | 15.5323 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C11 | CE2 | TYR- 118 | 4.38 | 0 | Hydrophobic |
| O7 | OH | TYR- 118 | 3.16 | 165.06 | H-Bond (Ligand Donor) |
| OA9 | OH | TYR- 118 | 3.39 | 146.97 | H-Bond (Protein Donor) |
| O8 | NH1 | ARG- 161 | 3.17 | 161.28 | H-Bond (Protein Donor) |
| OA9 | N | THR- 164 | 2.88 | 157.04 | H-Bond (Protein Donor) |
| CM9 | CD2 | LEU- 180 | 3.64 | 0 | Hydrophobic |
| C9 | CD1 | ILE- 182 | 4.13 | 0 | Hydrophobic |
| CM9 | CD1 | ILE- 182 | 3.89 | 0 | Hydrophobic |
| CM9 | CD1 | ILE- 214 | 4.3 | 0 | Hydrophobic |
| C11 | CZ | PHE- 219 | 3.52 | 0 | Hydrophobic |
| CM9 | CE2 | PHE- 219 | 3.61 | 0 | Hydrophobic |
| C7 | CE2 | PHE- 219 | 3.71 | 0 | Hydrophobic |
| N5 | O | GLU- 220 | 2.91 | 137.41 | H-Bond (Ligand Donor) |
| C11 | CB | GLU- 220 | 4.46 | 0 | Hydrophobic |
| C6 | CG | MET- 221 | 4.39 | 0 | Hydrophobic |
| O1 | N | SER- 222 | 2.73 | 166.07 | H-Bond (Protein Donor) |
| CM9 | CE1 | PHE- 228 | 4.48 | 0 | Hydrophobic |
| CM9 | CE2 | PHE- 272 | 3.62 | 0 | Hydrophobic |
| CM4 | SD | MET- 370 | 4.47 | 0 | Hydrophobic |
