sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2010-02-01
| 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 |
|---|---|
| D | 100 % |
| B-Factor: | 45.614 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.407 | 1218.375 |
| % Hydrophobic | % Polar |
|---|---|
| 55.68 | 44.32 |
| According to VolSite | |
| HET Code: | CEL |
|---|---|
| Formula: | C17H14F3N3O2S |
| Molecular weight: | 381.372 g/mol |
| DrugBank ID: | DB00482 |
| Buried Surface Area: | 76.37 % |
| Polar Surface area: | 86.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 18.841 | -52.8992 | 53.8122 |
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 |
| N3 | OE1 | GLN- 178 | 3.08 | 140.71 | H-Bond (Ligand Donor) |
| C6 | CG2 | VAL- 335 | 4.33 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 335 | 3.77 | 0 | Hydrophobic |
| N3 | O | LEU- 338 | 2.82 | 159.98 | H-Bond (Ligand Donor) |
| C13 | CB | LEU- 338 | 4.06 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 338 | 4.43 | 0 | Hydrophobic |
| C17 | CB | SER- 339 | 3.84 | 0 | Hydrophobic |
| F2 | CE2 | TYR- 341 | 3.66 | 0 | Hydrophobic |
| F2 | CD1 | LEU- 345 | 3.3 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 370 | 3.77 | 0 | Hydrophobic |
| C11 | CE1 | TYR- 371 | 4.08 | 0 | Hydrophobic |
| C11 | CZ2 | TRP- 373 | 3.42 | 0 | Hydrophobic |
| O2 | NH1 | ARG- 499 | 3.32 | 145.22 | H-Bond (Protein Donor) |
| C10 | CG1 | VAL- 509 | 4.21 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 509 | 3.56 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 509 | 3.61 | 0 | Hydrophobic |
| C10 | CB | ALA- 513 | 4.02 | 0 | Hydrophobic |
| C7 | CB | SER- 516 | 4.02 | 0 | Hydrophobic |
| F3 | CD1 | LEU- 517 | 3.27 | 0 | Hydrophobic |
