sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2011-03-23
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.700 | 7.700 | 7.700 | 0.000 | 7.700 | 1 |
| 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: | 74.882 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.787 | 577.125 |
| % Hydrophobic | % Polar |
|---|---|
| 70.18 | 29.82 |
| According to VolSite | |
| HET Code: | ADN |
|---|---|
| Formula: | C10H13N5O4 |
| Molecular weight: | 267.241 g/mol |
| DrugBank ID: | DB00640 |
| Buried Surface Area: | 69.61 % |
| Polar Surface area: | 139.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -29.604 | 8.48221 | -22.8554 |
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 |
| C4' | CG1 | VAL- 84 | 3.92 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 84 | 4.35 | 0 | Hydrophobic |
| C5' | CD2 | LEU- 85 | 4.09 | 0 | Hydrophobic |
| C5' | CB | THR- 88 | 4.14 | 0 | Hydrophobic |
| C4' | CG2 | THR- 88 | 4.18 | 0 | Hydrophobic |
| C1' | CE1 | PHE- 168 | 3.74 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 168 | 3.8 | 0 | Aromatic Face/Face |
| N6 | OE2 | GLU- 169 | 3.06 | 145.79 | H-Bond (Ligand Donor) |
| C5' | CZ3 | TRP- 246 | 3.73 | 0 | Hydrophobic |
| C3' | CD2 | LEU- 249 | 3.87 | 0 | Hydrophobic |
| N6 | OD1 | ASN- 253 | 3.11 | 153.17 | H-Bond (Ligand Donor) |
| C2' | CG2 | ILE- 274 | 4.22 | 0 | Hydrophobic |
| C3' | CB | SER- 277 | 4.49 | 0 | Hydrophobic |
| O3' | OG | SER- 277 | 2.79 | 165.7 | H-Bond (Ligand Donor) |
| O2' | NE2 | HIS- 278 | 3.03 | 146.07 | H-Bond (Ligand Donor) |
| O5' | O | HOH- 2017 | 2.73 | 153.52 | H-Bond (Ligand Donor) |
