sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.810 Å
X-ray
2012-06-15
| Name: | Prostaglandin G/H synthase 2 |
|---|---|
| ID: | PGH2_MOUSE |
| AC: | Q05769 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 1.14.99.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 41.926 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.431 | 1120.500 |
| % Hydrophobic | % Polar |
|---|---|
| 61.75 | 38.25 |
| According to VolSite | |
| HET Code: | DF0 |
|---|---|
| Formula: | C14H10FO2 |
| Molecular weight: | 229.226 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.3 % |
| Polar Surface area: | 40.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 20.8945 | -15.5313 | -54.6305 |
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 |
| O | CZ | ARG- 120 | 3.49 | 0 | Ionic (Protein Cationic) |
| O | NH2 | ARG- 120 | 3.35 | 131.06 | H-Bond (Protein Donor) |
| O | NE | ARG- 120 | 2.75 | 163.14 | H-Bond (Protein Donor) |
| O1 | NH2 | ARG- 120 | 3.25 | 173.91 | H-Bond (Protein Donor) |
| C9 | CG2 | VAL- 349 | 4.49 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 349 | 3.62 | 0 | Hydrophobic |
| F | CG | LEU- 352 | 4.32 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 352 | 4.42 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 352 | 3.65 | 0 | Hydrophobic |
| C5 | CB | SER- 353 | 4.15 | 0 | Hydrophobic |
| C6 | CE2 | TYR- 355 | 3.84 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 359 | 4.27 | 0 | Hydrophobic |
| F | CG1 | VAL- 523 | 3.78 | 0 | Hydrophobic |
| C8 | CB | ALA- 527 | 4.39 | 0 | Hydrophobic |
| C2 | CB | ALA- 527 | 3.35 | 0 | Hydrophobic |
| C2 | CB | SER- 530 | 4.1 | 0 | Hydrophobic |
| C9 | CB | SER- 530 | 3.78 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 531 | 3.95 | 0 | Hydrophobic |
