sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.270 Å
X-ray
2011-12-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.110 | 8.500 | 8.500 | 0.400 | 8.900 | 2 |
| Name: | Adenosine receptor A2a |
|---|---|
| ID: | AA2AR_HUMAN |
| AC: | P29274 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.705 | 776.250 |
| % Hydrophobic | % Polar |
|---|---|
| 73.48 | 26.52 |
| According to VolSite | |
| HET Code: | T4G |
|---|---|
| Formula: | C16H15N5 |
| Molecular weight: | 277.324 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.59 % |
| Polar Surface area: | 77.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 46.7408 | 23.6668 | 30.7723 |
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 |
| C12 | CB | ALA- 63 | 3.98 | 0 | Hydrophobic |
| C12 | CG2 | ILE- 66 | 3.97 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 85 | 3.89 | 0 | Hydrophobic |
| C19 | CE | MET- 177 | 3.54 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 249 | 4.45 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 249 | 4.48 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 249 | 3.4 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 249 | 3.23 | 0 | Hydrophobic |
| C15 | CG | LEU- 249 | 3.27 | 0 | Hydrophobic |
| N4 | ND2 | ASN- 253 | 2.76 | 148.13 | H-Bond (Protein Donor) |
| C11 | CD1 | ILE- 274 | 4.31 | 0 | Hydrophobic |
| C13 | CG2 | ILE- 274 | 3.52 | 0 | Hydrophobic |
| C8 | CG1 | ILE- 274 | 3.69 | 0 | Hydrophobic |
| C13 | CB | ALA- 277 | 3.74 | 0 | Hydrophobic |
