sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.750 Å
X-ray
2010-05-28
| Name: | Prostaglandin G/H synthase 1 |
|---|---|
| ID: | PGH1_SHEEP |
| AC: | P05979 |
| Organism: | Ovis aries |
| Reign: | Eukaryota |
| TaxID: | 9940 |
| EC Number: | 1.14.99.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 51.331 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.380 | 1316.250 |
| % Hydrophobic | % Polar |
|---|---|
| 59.49 | 40.51 |
| According to VolSite | |
| HET Code: | NIM |
|---|---|
| Formula: | C13H12N2O5S |
| Molecular weight: | 308.310 g/mol |
| DrugBank ID: | DB04743 |
| Buried Surface Area: | 78.31 % |
| Polar Surface area: | 109.6 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -20.5611 | -50.0823 | 1.90038 |
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 |
| O1 | NH2 | ARG- 120 | 2.92 | 130.09 | H-Bond (Protein Donor) |
| O1 | NE | ARG- 120 | 2.67 | 142.86 | H-Bond (Protein Donor) |
| C1 | CG1 | VAL- 349 | 3.68 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 349 | 4.09 | 0 | Hydrophobic |
| C6 | CB | LEU- 352 | 3.6 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 352 | 3.28 | 0 | Hydrophobic |
| C6 | CB | SER- 353 | 4.38 | 0 | Hydrophobic |
| C4 | CB | SER- 353 | 3.76 | 0 | Hydrophobic |
| C1 | CE1 | TYR- 355 | 3.93 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 359 | 3.92 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 384 | 4.45 | 0 | Hydrophobic |
| C6 | CG1 | ILE- 523 | 4.43 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 523 | 3.56 | 0 | Hydrophobic |
| C2 | CB | ALA- 527 | 3.89 | 0 | Hydrophobic |
| C9 | CB | ALA- 527 | 4.25 | 0 | Hydrophobic |
| C12 | CB | SER- 530 | 3.44 | 0 | Hydrophobic |
