sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2003-07-07
| 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: | 17.681 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.582 | 408.375 |
| % Hydrophobic | % Polar |
|---|---|
| 73.55 | 26.45 |
| According to VolSite | |
| HET Code: | DIF |
|---|---|
| Formula: | C14H10Cl2NO2 |
| Molecular weight: | 295.141 g/mol |
| DrugBank ID: | DB00586 |
| Buried Surface Area: | 66.31 % |
| 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 |
|---|---|---|
| 57.7624 | 43.4722 | 76.9912 |
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 |
| C13 | CE2 | TYR- 3348 | 3.61 | 0 | Hydrophobic |
| CL4 | CG2 | VAL- 3349 | 3.85 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 3349 | 3.43 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 3352 | 3.34 | 0 | Hydrophobic |
| C1 | CB | SER- 3353 | 4.06 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 3384 | 3.9 | 0 | Hydrophobic |
| C13 | CZ | TYR- 3385 | 3.9 | 0 | Hydrophobic |
| O1 | OH | TYR- 3385 | 2.73 | 177.94 | H-Bond (Protein Donor) |
| C13 | CH2 | TRP- 3387 | 4.04 | 0 | Hydrophobic |
| C12 | CH2 | TRP- 3387 | 3.31 | 0 | Hydrophobic |
| CL2 | CG2 | VAL- 3523 | 3.64 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 3523 | 4 | 0 | Hydrophobic |
| C5 | CB | ALA- 3527 | 3.7 | 0 | Hydrophobic |
| CL4 | CB | SER- 3530 | 3.58 | 0 | Hydrophobic |
| O2 | OG | SER- 3530 | 2.55 | 164.38 | H-Bond (Protein Donor) |
| CL4 | CG | LEU- 3531 | 4.09 | 0 | Hydrophobic |
