sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2011-03-24
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.170 | 7.730 | 7.700 | 0.490 | 9.000 | 43 |
| 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: | 58.381 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.506 | 617.625 |
| % Hydrophobic | % Polar |
|---|---|
| 66.12 | 33.88 |
| According to VolSite | |
| HET Code: | NEC |
|---|---|
| Formula: | C12H16N6O4 |
| Molecular weight: | 308.293 g/mol |
| DrugBank ID: | DB03719 |
| Buried Surface Area: | 75.08 % |
| Polar Surface area: | 148.41 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: | 3 |
| X | Y | Z |
|---|---|---|
| 32.0297 | 8.70541 | -16.0997 |
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 | 4.23 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 84 | 4.26 | 0 | Hydrophobic |
| C52 | CD2 | LEU- 85 | 4.34 | 0 | Hydrophobic |
| C4' | CD2 | LEU- 85 | 4.25 | 0 | Hydrophobic |
| N5' | OG1 | THR- 88 | 2.88 | 133.78 | H-Bond (Ligand Donor) |
| C52 | CB | THR- 88 | 4.36 | 0 | Hydrophobic |
| C52 | CB | ALA- 89 | 4.11 | 0 | Hydrophobic |
| C52 | CD1 | ILE- 92 | 4.31 | 0 | Hydrophobic |
| C1' | CE1 | PHE- 168 | 3.78 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 168 | 3.73 | 0 | Aromatic Face/Face |
| N6 | OE2 | GLU- 169 | 3.08 | 159.02 | H-Bond (Ligand Donor) |
| C52 | CB | CYS- 185 | 4 | 0 | Hydrophobic |
| C3' | CZ3 | TRP- 246 | 4.06 | 0 | Hydrophobic |
| C3' | CD2 | LEU- 249 | 3.73 | 0 | Hydrophobic |
| N7 | ND2 | ASN- 253 | 3.25 | 173.95 | H-Bond (Protein Donor) |
| N6 | OD1 | ASN- 253 | 2.96 | 151.96 | H-Bond (Ligand Donor) |
| O3' | OG | SER- 277 | 2.85 | 167.89 | H-Bond (Ligand Donor) |
| O2' | NE2 | HIS- 278 | 3.15 | 141.79 | H-Bond (Ligand Donor) |
