sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.070 Å
X-ray
2009-10-23
| Name: | Peroxisome proliferator-activated receptor alpha |
|---|---|
| ID: | PPARA_HUMAN |
| AC: | Q07869 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 16.327 |
|---|---|
| Number of residues: | 46 |
| Including | |
| Standard Amino Acids: | 46 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.823 | 1002.375 |
| % Hydrophobic | % Polar |
|---|---|
| 61.95 | 38.05 |
| According to VolSite | |
| HET Code: | NKS |
|---|---|
| Formula: | C28H24ClN2O6 |
| Molecular weight: | 519.953 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.9 % |
| Polar Surface area: | 104.93 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| -0.0611351 | 50.2504 | 8.37778 |
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 |
| C29 | CD1 | ILE- 241 | 4.03 | 0 | Hydrophobic |
| C30 | CD1 | LEU- 247 | 3.75 | 0 | Hydrophobic |
| CL32 | CD1 | LEU- 247 | 4.27 | 0 | Hydrophobic |
| CL32 | CB | ALA- 250 | 3.93 | 0 | Hydrophobic |
| CL32 | CG | GLU- 251 | 3.79 | 0 | Hydrophobic |
| CL32 | CG1 | VAL- 255 | 3.65 | 0 | Hydrophobic |
| C28 | CG1 | VAL- 255 | 4.32 | 0 | Hydrophobic |
| C31 | CG2 | ILE- 272 | 4.28 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 272 | 3.87 | 0 | Hydrophobic |
| C3 | CB | PHE- 273 | 4.05 | 0 | Hydrophobic |
| C29 | SG | CYS- 275 | 4.17 | 0 | Hydrophobic |
| C27 | CB | CYS- 275 | 3.89 | 0 | Hydrophobic |
| C20 | SG | CYS- 276 | 3.92 | 0 | Hydrophobic |
| C33 | SG | CYS- 276 | 3.68 | 0 | Hydrophobic |
| C6 | SG | CYS- 276 | 3.46 | 0 | Hydrophobic |
| C18 | CB | CYS- 276 | 3.72 | 0 | Hydrophobic |
| C16 | CG2 | THR- 279 | 4.24 | 0 | Hydrophobic |
| C20 | CB | THR- 279 | 4.49 | 0 | Hydrophobic |
| O36 | OG | SER- 280 | 2.78 | 161.98 | H-Bond (Protein Donor) |
| C14 | CB | SER- 280 | 3.98 | 0 | Hydrophobic |
| O36 | OH | TYR- 314 | 2.51 | 167.66 | H-Bond (Protein Donor) |
| C15 | CG2 | ILE- 317 | 3.87 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 321 | 3.84 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 321 | 4.27 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 321 | 4.02 | 0 | Hydrophobic |
| C20 | CE | MET- 330 | 4.09 | 0 | Hydrophobic |
| C33 | SD | MET- 330 | 3.69 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 332 | 4.49 | 0 | Hydrophobic |
| C26 | CG1 | VAL- 332 | 3.92 | 0 | Hydrophobic |
| C27 | CB | VAL- 332 | 3.76 | 0 | Hydrophobic |
| C28 | CG2 | VAL- 332 | 4.24 | 0 | Hydrophobic |
| C33 | CG2 | ILE- 339 | 4.25 | 0 | Hydrophobic |
| C31 | CD1 | ILE- 339 | 3.72 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 344 | 4.48 | 0 | Hydrophobic |
| C33 | CD1 | LEU- 344 | 4.23 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 347 | 3.81 | 0 | Hydrophobic |
| C1 | CB | PHE- 351 | 3.86 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 354 | 3.46 | 0 | Hydrophobic |
| C5 | CG2 | ILE- 354 | 3.66 | 0 | Hydrophobic |
| C5 | SD | MET- 355 | 4.35 | 0 | Hydrophobic |
| C17 | CE | MET- 355 | 4.42 | 0 | Hydrophobic |
| C18 | SD | MET- 355 | 3.96 | 0 | Hydrophobic |
| C33 | CG | MET- 355 | 4.05 | 0 | Hydrophobic |
| C6 | CG | MET- 355 | 3.53 | 0 | Hydrophobic |
| O37 | NE2 | HIS- 440 | 2.77 | 176.44 | H-Bond (Protein Donor) |
| O37 | OH | TYR- 464 | 2.7 | 142.14 | H-Bond (Protein Donor) |
