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
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.000 | 6.000 | 6.000 | 0.000 | 6.000 | 1 |
| 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: | 49.250 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.612 | 972.000 |
| % Hydrophobic | % Polar |
|---|---|
| 67.71 | 32.29 |
| According to VolSite | |
| HET Code: | FLP |
|---|---|
| Formula: | C15H12FO2 |
| Molecular weight: | 243.253 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 68.77 % |
| Polar Surface area: | 40.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 32.2972 | -44.1944 | 1.154 |
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 |
| C12 | CG1 | VAL- 116 | 4.2 | 0 | Hydrophobic |
| O | NE | ARG- 120 | 2.61 | 154.4 | H-Bond (Protein Donor) |
| O | NH2 | ARG- 120 | 3.44 | 122.98 | H-Bond (Protein Donor) |
| O1 | NH2 | ARG- 120 | 3.4 | 162.58 | H-Bond (Protein Donor) |
| O | CZ | ARG- 120 | 3.44 | 0 | Ionic (Protein Cationic) |
| C13 | CG1 | VAL- 349 | 3.77 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 349 | 3.57 | 0 | Hydrophobic |
| F | CD2 | LEU- 352 | 3.75 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 352 | 3.61 | 0 | Hydrophobic |
| C10 | CB | SER- 353 | 4.28 | 0 | Hydrophobic |
| C13 | CB | SER- 353 | 4.1 | 0 | Hydrophobic |
| O1 | OH | TYR- 355 | 2.77 | 143.32 | H-Bond (Protein Donor) |
| C13 | CE1 | TYR- 355 | 3.33 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 359 | 3.82 | 0 | Hydrophobic |
| C5 | CZ2 | TRP- 387 | 3.45 | 0 | Hydrophobic |
| F | CG2 | ILE- 523 | 4.14 | 0 | Hydrophobic |
| C12 | CB | ALA- 527 | 4.38 | 0 | Hydrophobic |
| C8 | CB | ALA- 527 | 3.44 | 0 | Hydrophobic |
| C7 | CB | SER- 530 | 3.86 | 0 | Hydrophobic |
| C3 | CB | SER- 530 | 3.54 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 531 | 4.13 | 0 | Hydrophobic |
| C8 | CG | LEU- 531 | 3.76 | 0 | Hydrophobic |
