sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.450 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: | 37.692 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.524 | 266.625 |
| % Hydrophobic | % Polar |
|---|---|
| 79.75 | 20.25 |
| According to VolSite | |
| HET Code: | TLF |
|---|---|
| Formula: | C14H11ClNO2 |
| Molecular weight: | 260.696 g/mol |
| DrugBank ID: | DB09216 |
| Buried Surface Area: | 71.07 % |
| 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 |
|---|---|---|
| 165.423 | 185.645 | 192.591 |
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 |
| CL | CG1 | VAL- 116 | 3.92 | 0 | Hydrophobic |
| CL | CG1 | VAL- 349 | 4.32 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 349 | 3.4 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 352 | 3.99 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 352 | 3.86 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 352 | 4.26 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 352 | 3.83 | 0 | Hydrophobic |
| C4 | CB | SER- 353 | 3.74 | 0 | Hydrophobic |
| CL | CE2 | TYR- 355 | 4.34 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 384 | 3.96 | 0 | Hydrophobic |
| O16 | OH | TYR- 385 | 2.61 | 154.31 | H-Bond (Protein Donor) |
| C10 | CG | MET- 522 | 4.46 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 523 | 3.88 | 0 | Hydrophobic |
| C9 | CB | ALA- 527 | 4.21 | 0 | Hydrophobic |
| C1 | CB | ALA- 527 | 3.49 | 0 | Hydrophobic |
| O15 | OG | SER- 530 | 2.72 | 157.81 | H-Bond (Protein Donor) |
| C17 | CB | SER- 530 | 4.39 | 0 | Hydrophobic |
| C13 | CB | SER- 530 | 4.08 | 0 | Hydrophobic |
| C17 | CG | LEU- 531 | 3.66 | 0 | Hydrophobic |
| CL | CD1 | LEU- 531 | 4.23 | 0 | Hydrophobic |
