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
2008-04-09
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.300 | 7.280 | 7.310 | 0.730 | 8.240 | 19 |
| 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: | 37.998 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.375 | 1066.500 |
| % Hydrophobic | % Polar |
|---|---|
| 55.38 | 44.62 |
| According to VolSite | |
| HET Code: | BRL |
|---|---|
| Formula: | C18H18N3O3S |
| Molecular weight: | 356.419 g/mol |
| DrugBank ID: | DB00412 |
| Buried Surface Area: | 61.71 % |
| Polar Surface area: | 98.9 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 25.2214 | 0.81972 | 27.0616 |
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 |
| C16 | CG2 | ILE- 281 | 4.43 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 281 | 4.47 | 0 | Hydrophobic |
| S1 | SG | CYS- 285 | 3.27 | 0 | Hydrophobic |
| C14 | SG | CYS- 285 | 3.65 | 0 | Hydrophobic |
| C15 | CB | CYS- 285 | 4.35 | 0 | Hydrophobic |
| C10 | SG | CYS- 285 | 3.51 | 0 | Hydrophobic |
| S1 | CB | SER- 289 | 3.87 | 0 | Hydrophobic |
| C8 | CB | SER- 289 | 3.51 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 326 | 3.88 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 330 | 3.7 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 341 | 3.97 | 0 | Hydrophobic |
| C16 | CG2 | ILE- 341 | 4.33 | 0 | Hydrophobic |
| C20 | CD1 | ILE- 341 | 4.5 | 0 | Hydrophobic |
| C16 | SD | MET- 348 | 4.25 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 353 | 4.46 | 0 | Hydrophobic |
| C12 | CE | MET- 364 | 3.66 | 0 | Hydrophobic |
| C14 | SD | MET- 364 | 3.66 | 0 | Hydrophobic |
| C11 | CE | MET- 364 | 3.53 | 0 | Hydrophobic |
| C11 | CD | LYS- 367 | 3.74 | 0 | Hydrophobic |
| O4 | NE2 | HIS- 449 | 2.98 | 156.35 | H-Bond (Protein Donor) |
| N3 | OH | TYR- 473 | 2.87 | 121.72 | H-Bond (Ligand Donor) |
