sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.310 Å
X-ray
2011-04-05
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.200 | 7.940 | 7.810 | 0.540 | 9.000 | 9 |
| 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: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.599 | 921.375 |
| % Hydrophobic | % Polar |
|---|---|
| 64.47 | 35.53 |
| According to VolSite | |
| HET Code: | XAC |
|---|---|
| Formula: | C21H29N6O4 |
| Molecular weight: | 429.493 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 46.49 % |
| Polar Surface area: | 135.26 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| 49.5358 | 23.2146 | 34.7641 |
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 |
| C10 | CD1 | ILE- 66 | 3.94 | 0 | Hydrophobic |
| C13 | CB | SER- 67 | 3.99 | 0 | Hydrophobic |
| C18 | CB | SER- 67 | 3.99 | 0 | Hydrophobic |
| C10 | CB | ALA- 81 | 4.22 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 84 | 4.36 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 84 | 4.37 | 0 | Hydrophobic |
| C6 | CE2 | PHE- 168 | 3.73 | 0 | Hydrophobic |
| C10 | CD1 | PHE- 168 | 3.99 | 0 | Hydrophobic |
| C9 | CD1 | PHE- 168 | 3.27 | 0 | Hydrophobic |
| C6 | CE | MET- 177 | 3.4 | 0 | Hydrophobic |
| C7 | CG | LEU- 249 | 3.72 | 0 | Hydrophobic |
| O1 | ND2 | ASN- 253 | 2.87 | 137.58 | H-Bond (Protein Donor) |
| C11 | CB | ASN- 253 | 4.49 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 267 | 3.65 | 0 | Hydrophobic |
| C16 | CG | MET- 270 | 3.3 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 274 | 3.31 | 0 | Hydrophobic |
