sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.540 Å
X-ray
2006-02-13
| 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: | 59.179 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.713 | 607.500 |
| % Hydrophobic | % Polar |
|---|---|
| 64.44 | 35.56 |
| According to VolSite | |
| HET Code: | SP0 |
|---|---|
| Formula: | C19H13F2N3O2S2 |
| Molecular weight: | 417.452 g/mol |
| DrugBank ID: | DB08560 |
| Buried Surface Area: | 74.04 % |
| Polar Surface area: | 100.61 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 10.5996 | -7.943 | 36.3794 |
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 |
| S3 | CB | PHE- 282 | 3.75 | 0 | Hydrophobic |
| C12 | CE1 | PHE- 282 | 3.45 | 0 | Hydrophobic |
| C24 | CB | CYS- 285 | 4.46 | 0 | Hydrophobic |
| C21 | CB | CYS- 285 | 4.23 | 0 | Hydrophobic |
| C25 | SG | CYS- 285 | 4.02 | 0 | Hydrophobic |
| C11 | CB | CYS- 285 | 4.15 | 0 | Hydrophobic |
| C15 | CB | GLN- 286 | 3.9 | 0 | Hydrophobic |
| F40 | CB | ARG- 288 | 3.75 | 0 | Hydrophobic |
| C15 | CB | SER- 289 | 4.04 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 326 | 4.2 | 0 | Hydrophobic |
| F40 | CG2 | ILE- 326 | 4.36 | 0 | Hydrophobic |
| C25 | CD1 | LEU- 330 | 4.04 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 330 | 4.01 | 0 | Hydrophobic |
| S3 | CB | PHE- 363 | 4.35 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 363 | 3.96 | 0 | Aromatic Face/Face |
| C26 | SD | MET- 364 | 3.99 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 453 | 4.47 | 0 | Hydrophobic |
| F27 | CD1 | LEU- 465 | 3.36 | 0 | Hydrophobic |
| F27 | CD1 | LEU- 469 | 3.5 | 0 | Hydrophobic |
| F27 | CE2 | TYR- 473 | 3.29 | 0 | Hydrophobic |
