sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.340 Å
X-ray
2011-12-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.850 | 9.220 | 9.220 | 0.380 | 9.600 | 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: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.768 | 914.625 |
| % Hydrophobic | % Polar |
|---|---|
| 68.63 | 31.37 |
| According to VolSite | |
| HET Code: | T4E |
|---|---|
| Formula: | C15H11ClN4O |
| Molecular weight: | 298.727 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.89 % |
| Polar Surface area: | 84.92 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 23.1967 | 10.1943 | 31.3186 |
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 | CB | ALA- 63 | 4.47 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 84 | 3.79 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 84 | 4.16 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 85 | 3.58 | 0 | Hydrophobic |
| C18 | CE | MET- 177 | 3.78 | 0 | Hydrophobic |
| CL1 | CH2 | TRP- 246 | 4.29 | 0 | Hydrophobic |
| C14 | CG | LEU- 249 | 3.31 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 249 | 3.39 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 249 | 3.65 | 0 | Hydrophobic |
| N4 | ND2 | ASN- 253 | 3.1 | 166.2 | H-Bond (Protein Donor) |
| N3 | OD1 | ASN- 253 | 3.12 | 136.56 | H-Bond (Ligand Donor) |
| C7 | CG1 | ILE- 274 | 4.25 | 0 | Hydrophobic |
| CL1 | CG2 | ILE- 274 | 3.7 | 0 | Hydrophobic |
| C9 | CG2 | ILE- 274 | 3.5 | 0 | Hydrophobic |
| CL1 | CB | ALA- 277 | 3.51 | 0 | Hydrophobic |
| O1 | NE2 | HIS- 278 | 2.78 | 163.53 | H-Bond (Protein Donor) |
