sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2012-07-02
| 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: | 42.744 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.899 | 931.500 |
| % Hydrophobic | % Polar |
|---|---|
| 69.57 | 30.43 |
| According to VolSite | |
| HET Code: | VEK |
|---|---|
| Formula: | C19H23BrN8O |
| Molecular weight: | 459.343 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.21 % |
| Polar Surface area: | 94.35 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -24.4174 | -14.0999 | -14.667 |
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 |
| C08 | CB | LEU- 139 | 3.77 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 139 | 4.44 | 0 | Hydrophobic |
| C01 | CB | LYS- 143 | 3.57 | 0 | Hydrophobic |
| C01 | CG2 | VAL- 147 | 4.39 | 0 | Hydrophobic |
| C08 | CB | VAL- 147 | 4 | 0 | Hydrophobic |
| BR | CG1 | VAL- 147 | 3.85 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 147 | 3.94 | 0 | Hydrophobic |
| C11 | CB | ALA- 160 | 4 | 0 | Hydrophobic |
| C01 | CD | LYS- 162 | 3.58 | 0 | Hydrophobic |
| BR | CD2 | LEU- 194 | 3.76 | 0 | Hydrophobic |
| BR | CD1 | LEU- 210 | 3.5 | 0 | Hydrophobic |
| N14 | N | ALA- 213 | 2.89 | 164.08 | H-Bond (Protein Donor) |
| N16 | O | ALA- 213 | 2.53 | 156.72 | H-Bond (Ligand Donor) |
| C23 | CG2 | THR- 217 | 4.31 | 0 | Hydrophobic |
| C26 | CD1 | LEU- 263 | 3.99 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 263 | 3.68 | 0 | Hydrophobic |
