sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2012-04-06
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.190 | 8.910 | 8.890 | 0.610 | 10.000 | 13 |
| 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: | 19.491 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.725 | 502.875 |
| % Hydrophobic | % Polar |
|---|---|
| 68.46 | 31.54 |
| According to VolSite | |
| HET Code: | ZMA |
|---|---|
| Formula: | C16H15N7O2 |
| Molecular weight: | 337.336 g/mol |
| DrugBank ID: | DB08770 |
| Buried Surface Area: | 53.56 % |
| Polar Surface area: | 127.39 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -0.42388 | 8.52728 | 17.1272 |
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 |
| C9 | CB | PHE- 168 | 3.91 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 168 | 3.75 | 0 | Aromatic Face/Face |
| N15 | OE2 | GLU- 169 | 2.79 | 170.61 | H-Bond (Ligand Donor) |
| C6 | CG | GLU- 169 | 4.08 | 0 | Hydrophobic |
| N15 | OD1 | ASN- 253 | 2.79 | 153.16 | H-Bond (Ligand Donor) |
| N17 | ND2 | ASN- 253 | 3.17 | 163.41 | H-Bond (Protein Donor) |
| C1 | CD1 | LEU- 267 | 3.7 | 0 | Hydrophobic |
| C8 | CB | MET- 270 | 3.87 | 0 | Hydrophobic |
| C6 | CG | MET- 270 | 4.03 | 0 | Hydrophobic |
| C8 | CZ | TYR- 271 | 4.35 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 274 | 4.42 | 0 | Hydrophobic |
