sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.450 Å
X-ray
2015-01-13
| 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: | 45.863 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.725 | 975.375 |
| % Hydrophobic | % Polar |
|---|---|
| 61.94 | 38.06 |
| According to VolSite | |
| HET Code: | BRL |
|---|---|
| Formula: | C18H18N3O3S |
| Molecular weight: | 356.419 g/mol |
| DrugBank ID: | DB00412 |
| Buried Surface Area: | 65.21 % |
| 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 |
|---|---|---|
| 57.2671 | 28.3953 | 4.70624 |
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 |
| S1 | CE1 | PHE- 282 | 4.45 | 0 | Hydrophobic |
| S1 | CB | CYS- 285 | 4.07 | 0 | Hydrophobic |
| C14 | SG | CYS- 285 | 4.21 | 0 | Hydrophobic |
| C16 | SG | CYS- 285 | 3.72 | 0 | Hydrophobic |
| C22 | SG | CYS- 285 | 4.43 | 0 | Hydrophobic |
| C11 | SG | CYS- 285 | 3.8 | 0 | Hydrophobic |
| C12 | CB | CYS- 285 | 3.99 | 0 | Hydrophobic |
| S1 | CG | GLN- 286 | 4.46 | 0 | Hydrophobic |
| C14 | CG | ARG- 288 | 4.36 | 0 | Hydrophobic |
| C8 | CB | SER- 289 | 4.14 | 0 | Hydrophobic |
| C5 | CB | SER- 289 | 3.68 | 0 | Hydrophobic |
| O4 | NE2 | HIS- 323 | 2.66 | 140.22 | H-Bond (Protein Donor) |
| C8 | CG2 | ILE- 326 | 4.32 | 0 | Hydrophobic |
| C6 | CE1 | TYR- 327 | 3.93 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 330 | 4.14 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 330 | 3.81 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 339 | 4.2 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 341 | 3.73 | 0 | Hydrophobic |
| C16 | CG2 | ILE- 341 | 4.18 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 341 | 3.97 | 0 | Hydrophobic |
| S1 | CZ | PHE- 363 | 3.53 | 0 | Hydrophobic |
| C10 | CE | MET- 364 | 4.34 | 0 | Hydrophobic |
| C16 | CE | MET- 364 | 4.06 | 0 | Hydrophobic |
| C11 | SD | MET- 364 | 3.46 | 0 | Hydrophobic |
| O2 | NE2 | HIS- 449 | 2.89 | 152.64 | H-Bond (Protein Donor) |
