sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.780 Å
X-ray
2014-11-06
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 41.287 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.234 | 2521.125 |
| % Hydrophobic | % Polar |
|---|---|
| 46.85 | 53.15 |
| According to VolSite | |
| HET Code: | LUR |
|---|---|
| Formula: | C15H12ClFNO2 |
| Molecular weight: | 292.713 g/mol |
| DrugBank ID: | DB01283 |
| Buried Surface Area: | 72.46 % |
| Polar Surface area: | 52.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 68.5981 | -49.6425 | -21.5664 |
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 |
| OAB | OH | TYR- 348 | 3.47 | 138.93 | H-Bond (Protein Donor) |
| CAL | CE2 | TYR- 348 | 3.55 | 0 | Hydrophobic |
| CAL | CG2 | VAL- 349 | 4.23 | 0 | Hydrophobic |
| CLE | CG1 | VAL- 349 | 3.75 | 0 | Hydrophobic |
| CAQ | CG1 | VAL- 349 | 3.63 | 0 | Hydrophobic |
| CAS | CD1 | LEU- 352 | 4.16 | 0 | Hydrophobic |
| FAD | CG | LEU- 352 | 4.35 | 0 | Hydrophobic |
| CAL | CD2 | LEU- 352 | 3.67 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 352 | 3.73 | 0 | Hydrophobic |
| CAG | CB | SER- 353 | 4.13 | 0 | Hydrophobic |
| CAA | CE1 | PHE- 381 | 4.4 | 0 | Hydrophobic |
| CAA | CD1 | LEU- 384 | 3.56 | 0 | Hydrophobic |
| CAL | CH2 | TRP- 387 | 4.28 | 0 | Hydrophobic |
| CAA | CZ2 | TRP- 387 | 3.61 | 0 | Hydrophobic |
| CAK | CZ2 | TRP- 387 | 3.46 | 0 | Hydrophobic |
| CAA | SD | MET- 522 | 3.81 | 0 | Hydrophobic |
| FAD | CG2 | VAL- 523 | 4.06 | 0 | Hydrophobic |
| CAG | CG1 | VAL- 523 | 3.45 | 0 | Hydrophobic |
| CLE | CB | ALA- 527 | 4.1 | 0 | Hydrophobic |
| CAH | CB | ALA- 527 | 3.55 | 0 | Hydrophobic |
| CLE | CB | SER- 530 | 3.98 | 0 | Hydrophobic |
| CLE | CG | LEU- 531 | 3.72 | 0 | Hydrophobic |
