sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2007-06-01
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.000 | 7.000 | 7.000 | 0.000 | 7.000 | 1 |
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 41.924 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.341 | 725.625 |
| % Hydrophobic | % Polar |
|---|---|
| 64.19 | 35.81 |
| According to VolSite | |
| HET Code: | PLB |
|---|---|
| Formula: | C18H10Cl2N3O4 |
| Molecular weight: | 403.196 g/mol |
| DrugBank ID: | DB08402 |
| Buried Surface Area: | 70.05 % |
| Polar Surface area: | 104.24 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 38.5982 | 31.3127 | 42.3289 |
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 |
| C25 | CD1 | ILE- 249 | 4.49 | 0 | Hydrophobic |
| C25 | CD1 | LEU- 255 | 3.35 | 0 | Hydrophobic |
| C25 | CG | GLU- 259 | 3.59 | 0 | Hydrophobic |
| N23 | NE2 | HIS- 266 | 3.19 | 137.76 | H-Bond (Protein Donor) |
| C4 | CG2 | ILE- 281 | 3.92 | 0 | Hydrophobic |
| C18 | SG | CYS- 285 | 4.26 | 0 | Hydrophobic |
| C3 | CB | CYS- 285 | 3.44 | 0 | Hydrophobic |
| C14 | CG | ARG- 288 | 3.5 | 0 | Hydrophobic |
| C18 | CG | ARG- 288 | 3.47 | 0 | Hydrophobic |
| CL20 | CB | ALA- 292 | 3.87 | 0 | Hydrophobic |
| CL20 | CG2 | ILE- 326 | 4.33 | 0 | Hydrophobic |
| C17 | CG2 | ILE- 326 | 4.01 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 330 | 3.55 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 330 | 3.55 | 0 | Hydrophobic |
| CL19 | CD1 | LEU- 333 | 3.9 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 333 | 3.97 | 0 | Hydrophobic |
| CL19 | CG2 | VAL- 339 | 4.24 | 0 | Hydrophobic |
| CL19 | CG2 | ILE- 341 | 4.14 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 341 | 4.48 | 0 | Hydrophobic |
| C1 | CB | ILE- 341 | 3.88 | 0 | Hydrophobic |
| O9 | N | SER- 342 | 3.33 | 149.9 | H-Bond (Protein Donor) |
| O8 | N | SER- 342 | 3.03 | 143.06 | H-Bond (Protein Donor) |
| C25 | CE | MET- 348 | 4.44 | 0 | Hydrophobic |
