sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.700 Å
X-ray
2013-02-18
| Name: | Aurora kinase A |
|---|---|
| ID: | AURKA_HUMAN |
| AC: | O14965 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 72.485 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.070 | 1137.375 |
| % Hydrophobic | % Polar |
|---|---|
| 45.70 | 54.30 |
| According to VolSite | |
| HET Code: | XU1 |
|---|---|
| Formula: | C12H8N2O |
| Molecular weight: | 196.205 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.37 % |
| Polar Surface area: | 41.99 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -4.6064 | -31.5137 | 6.12147 |
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 |
| C1 | CD1 | LEU- 139 | 4.12 | 0 | Hydrophobic |
| C8 | CB | LEU- 139 | 4.02 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 147 | 3.91 | 0 | Hydrophobic |
| C3 | CB | ALA- 160 | 3.95 | 0 | Hydrophobic |
| N2 | O | ALA- 213 | 2.76 | 141.61 | H-Bond (Ligand Donor) |
| N1 | N | ALA- 213 | 2.92 | 161.32 | H-Bond (Protein Donor) |
| C10 | CG2 | THR- 217 | 4.08 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 263 | 3.61 | 0 | Hydrophobic |
