sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.340 Å
X-ray
2016-03-03
| Name: | Prostaglandin G/H synthase 2 |
|---|---|
| ID: | PGH2_HUMAN |
| AC: | P35354 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.14.99.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 25.294 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.074 | 2713.500 |
| % Hydrophobic | % Polar |
|---|---|
| 48.38 | 51.62 |
| According to VolSite | |
| HET Code: | ID8 |
|---|---|
| Formula: | C15H14NO2 |
| Molecular weight: | 240.277 g/mol |
| DrugBank ID: | DB00784 |
| Buried Surface Area: | 68.04 % |
| 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: | 3 |
| X | Y | Z |
|---|---|---|
| 38.4574 | 2.48411 | 61.2301 |
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 |
| C18 | CG1 | VAL- 116 | 4.26 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 349 | 3.76 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 349 | 3.41 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 349 | 3.8 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 352 | 4.27 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 352 | 4.23 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 352 | 3.41 | 0 | Hydrophobic |
| C3 | CB | SER- 353 | 3.86 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 355 | 4.31 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 384 | 4.17 | 0 | Hydrophobic |
| O16 | OH | TYR- 385 | 2.82 | 151.57 | H-Bond (Protein Donor) |
| C4 | CG1 | VAL- 523 | 3.64 | 0 | Hydrophobic |
| C9 | CB | ALA- 527 | 4.16 | 0 | Hydrophobic |
| C6 | CB | ALA- 527 | 3.82 | 0 | Hydrophobic |
| C1 | CB | ALA- 527 | 3.64 | 0 | Hydrophobic |
| C2 | CB | ALA- 527 | 3.97 | 0 | Hydrophobic |
| C13 | CB | SER- 530 | 3.94 | 0 | Hydrophobic |
| C17 | CG | LEU- 531 | 3.63 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 531 | 4.29 | 0 | Hydrophobic |
