sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2004-04-28
| Name: | 4-hydroxyphenylpyruvate dioxygenase |
|---|---|
| ID: | HPPD_STRAW |
| AC: | Q53586 |
| Organism: | Streptomyces avermitilis |
| Reign: | Bacteria |
| TaxID: | 227882 |
| EC Number: | 1.13.11.27 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 18.642 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | FE2 |
| Ligandability | Volume (Å3) |
|---|---|
| 1.211 | 938.250 |
| % Hydrophobic | % Polar |
|---|---|
| 64.03 | 35.97 |
| According to VolSite | |
| HET Code: | NTD |
|---|---|
| Formula: | C14H9F3NO5 |
| Molecular weight: | 328.220 g/mol |
| DrugBank ID: | DB08307 |
| Buried Surface Area: | 71.92 % |
| Polar Surface area: | 103.02 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 9.43748 | 66.8942 | 51.3975 |
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 |
| C4 | CG2 | VAL- 189 | 4.22 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 217 | 4.22 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 228 | 4.43 | 0 | Hydrophobic |
| C2 | CB | SER- 230 | 3.7 | 0 | Hydrophobic |
| C4 | CB | PRO- 243 | 3.33 | 0 | Hydrophobic |
| F3 | CD1 | LEU- 323 | 3.39 | 0 | Hydrophobic |
| C10 | CZ | PHE- 336 | 3.45 | 0 | Hydrophobic |
| F3 | CE2 | PHE- 336 | 3.7 | 0 | Hydrophobic |
| C4 | CB | PHE- 359 | 3.89 | 0 | Hydrophobic |
| F3 | CB | ASN- 363 | 3.35 | 0 | Hydrophobic |
| F2 | CD2 | PHE- 364 | 3.41 | 0 | Hydrophobic |
| F1 | CE2 | PHE- 364 | 3.83 | 0 | Hydrophobic |
| F3 | CD1 | LEU- 367 | 3.5 | 0 | Hydrophobic |
| O5 | FE | FE2- 430 | 1.93 | 0 | Metal Acceptor |
| O7 | FE | FE2- 430 | 2.03 | 0 | Metal Acceptor |
