sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2007-06-01
| Name: | Peroxisome proliferator-activated receptor gamma |
|---|---|
| ID: | PPARG_HUMAN |
| AC: | P37231 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 44.533 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 41 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.681 | 1009.125 |
| % Hydrophobic | % Polar |
|---|---|
| 58.53 | 41.47 |
| According to VolSite | |
| HET Code: | 241 |
|---|---|
| Formula: | C28H23F3NO6 |
| Molecular weight: | 526.481 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.88 % |
| Polar Surface area: | 89.82 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: | 2 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 2.12137 | 60.4301 | 69.916 |
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 |
| CAA | CE1 | PHE- 226 | 3.6 | 0 | Hydrophobic |
| CAJ | CG2 | ILE- 281 | 3.78 | 0 | Hydrophobic |
| CAT | CB | CYS- 285 | 3.84 | 0 | Hydrophobic |
| CAK | SG | CYS- 285 | 3.32 | 0 | Hydrophobic |
| CAS | CG | ARG- 288 | 4.27 | 0 | Hydrophobic |
| CBJ | CG | ARG- 288 | 4.25 | 0 | Hydrophobic |
| CBI | CB | ARG- 288 | 3.9 | 0 | Hydrophobic |
| CAQ | CB | SER- 289 | 4.05 | 0 | Hydrophobic |
| CAA | CB | ALA- 292 | 3.66 | 0 | Hydrophobic |
| CAN | CB | ALA- 292 | 3.46 | 0 | Hydrophobic |
| CAA | CD1 | ILE- 296 | 3.85 | 0 | Hydrophobic |
| CAM | CG2 | ILE- 326 | 3.84 | 0 | Hydrophobic |
| CAQ | CG2 | ILE- 326 | 3.53 | 0 | Hydrophobic |
| FAI | CG2 | ILE- 326 | 3.22 | 0 | Hydrophobic |
| FAI | CE1 | TYR- 327 | 3.45 | 0 | Hydrophobic |
| CAA | SD | MET- 329 | 4.07 | 0 | Hydrophobic |
| CAM | CB | MET- 329 | 4.02 | 0 | Hydrophobic |
| CAB | CD1 | LEU- 330 | 4.19 | 0 | Hydrophobic |
| FAI | CD2 | LEU- 330 | 4.43 | 0 | Hydrophobic |
| FAG | CD2 | LEU- 330 | 3.79 | 0 | Hydrophobic |
| CAU | CD1 | LEU- 330 | 4.16 | 0 | Hydrophobic |
| CAO | CB | LEU- 330 | 3.9 | 0 | Hydrophobic |
| CBH | CD1 | LEU- 330 | 3.77 | 0 | Hydrophobic |
| CAB | CD1 | LEU- 333 | 3.59 | 0 | Hydrophobic |
| CBF | CD1 | LEU- 333 | 4.1 | 0 | Hydrophobic |
| CAB | CG2 | VAL- 339 | 4.21 | 0 | Hydrophobic |
| CAU | CG1 | VAL- 339 | 4.25 | 0 | Hydrophobic |
| CAK | CG1 | VAL- 339 | 4.39 | 0 | Hydrophobic |
| CAB | CG2 | ILE- 341 | 4.5 | 0 | Hydrophobic |
| CAC | CB | ILE- 341 | 3.7 | 0 | Hydrophobic |
| CAK | CG2 | ILE- 341 | 3.79 | 0 | Hydrophobic |
| OAD | N | SER- 342 | 3.43 | 134.49 | H-Bond (Protein Donor) |
| OAF | N | SER- 342 | 3.03 | 153.41 | H-Bond (Protein Donor) |
| CAJ | SD | MET- 348 | 3.99 | 0 | Hydrophobic |
| FAG | SD | MET- 364 | 3.7 | 0 | Hydrophobic |
| CAU | CE | MET- 364 | 4.4 | 0 | Hydrophobic |
| FAG | CD | LYS- 367 | 4.48 | 0 | Hydrophobic |
