sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.570 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 |
|---|---|
| C | 100 % |
| B-Factor: | 41.849 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.662 | 1059.750 |
| % Hydrophobic | % Polar |
|---|---|
| 64.01 | 35.99 |
| According to VolSite | |
| HET Code: | LUR |
|---|---|
| Formula: | C15H12ClFNO2 |
| Molecular weight: | 292.713 g/mol |
| DrugBank ID: | DB01283 |
| Buried Surface Area: | 73.39 % |
| 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 |
|---|---|---|
| -72.5288 | -24.5283 | 59.1051 |
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 |
| CAL | CE2 | TYR- 348 | 3.49 | 0 | Hydrophobic |
| CLE | CG1 | VAL- 349 | 3.68 | 0 | Hydrophobic |
| CAQ | CG1 | VAL- 349 | 3.43 | 0 | Hydrophobic |
| CAS | CD1 | LEU- 352 | 4.22 | 0 | Hydrophobic |
| FAD | CG | LEU- 352 | 4.15 | 0 | Hydrophobic |
| CAL | CD2 | LEU- 352 | 3.79 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 352 | 3.5 | 0 | Hydrophobic |
| CAG | CB | SER- 353 | 3.71 | 0 | Hydrophobic |
| CAA | CE1 | PHE- 381 | 4.19 | 0 | Hydrophobic |
| CAA | CB | LEU- 384 | 3.98 | 0 | Hydrophobic |
| OAC | OH | TYR- 385 | 2.68 | 171.53 | H-Bond (Protein Donor) |
| CAL | CZ | TYR- 385 | 3.99 | 0 | Hydrophobic |
| CAA | CD2 | TYR- 385 | 4.37 | 0 | Hydrophobic |
| CAL | CH2 | TRP- 387 | 4.17 | 0 | Hydrophobic |
| CAA | CZ2 | TRP- 387 | 3.77 | 0 | Hydrophobic |
| CAK | CZ2 | TRP- 387 | 3.45 | 0 | Hydrophobic |
| CAA | SD | MET- 522 | 3.76 | 0 | Hydrophobic |
| CAG | CG1 | VAL- 523 | 3.48 | 0 | Hydrophobic |
| CAJ | CB | ALA- 527 | 4.4 | 0 | Hydrophobic |
| CLE | CB | ALA- 527 | 4.1 | 0 | Hydrophobic |
| CAH | CB | ALA- 527 | 3.56 | 0 | Hydrophobic |
| OAC | OG | SER- 530 | 3.31 | 129.38 | H-Bond (Protein Donor) |
| CLE | CB | SER- 530 | 3.64 | 0 | Hydrophobic |
| CLE | CD2 | LEU- 531 | 3.64 | 0 | Hydrophobic |
