sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2007-10-16
| Name: | Prostaglandin reductase 2 |
|---|---|
| ID: | PTGR2_HUMAN |
| AC: | Q8N8N7 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.3.1.48 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 39.980 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 4 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.447 | 1269.000 |
| % Hydrophobic | % Polar |
|---|---|
| 60.11 | 39.89 |
| According to VolSite | |
| HET Code: | IMN |
|---|---|
| Formula: | C19H15ClNO4 |
| Molecular weight: | 356.780 g/mol |
| DrugBank ID: | DB00328 |
| Buried Surface Area: | 52.98 % |
| Polar Surface area: | 71.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -41.6357 | 43.2763 | 42.8162 |
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 |
| C15 | CZ | TYR- 51 | 3.44 | 0 | Hydrophobic |
| C5 | CD1 | TYR- 51 | 3.4 | 0 | Hydrophobic |
| C2 | CB | TYR- 51 | 3.53 | 0 | Hydrophobic |
| C6 | CB | CYS- 54 | 3.68 | 0 | Hydrophobic |
| C4 | SG | CYS- 54 | 4.36 | 0 | Hydrophobic |
| C6 | CG2 | THR- 60 | 3.64 | 0 | Hydrophobic |
| CL | CD1 | ILE- 65 | 4 | 0 | Hydrophobic |
| CL | CB | PHE- 99 | 4.14 | 0 | Hydrophobic |
| C14 | CB | PHE- 99 | 3.75 | 0 | Hydrophobic |
| CL | CD1 | TYR- 100 | 3.72 | 0 | Hydrophobic |
| C16 | SD | MET- 135 | 4.08 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 288 | 4.33 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 288 | 4.32 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 288 | 3.67 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 289 | 3.84 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 290 | 3.56 | 0 | Hydrophobic |
| C16 | C4N | NAP- 700 | 3.23 | 0 | Hydrophobic |
| C17 | C3N | NAP- 700 | 3.57 | 0 | Hydrophobic |
| O2 | O2D | NAP- 700 | 2.79 | 166.94 | H-Bond (Protein Donor) |
| O3 | O2D | NAP- 700 | 3.1 | 127.18 | H-Bond (Protein Donor) |
