sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.290 Å
X-ray
2008-09-10
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 38.972 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.290 | 1036.125 |
| % Hydrophobic | % Polar |
|---|---|
| 48.21 | 51.79 |
| According to VolSite | |
| HET Code: | AK8 |
|---|---|
| Formula: | C25H21F3N6O2 |
| Molecular weight: | 494.468 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.14 % |
| Polar Surface area: | 101.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 38.949 | 69.2896 | 21.9511 |
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 |
| C6 | CB | LEU- 139 | 4.12 | 0 | Hydrophobic |
| C10 | CB | LEU- 139 | 4.5 | 0 | Hydrophobic |
| C20 | CB | LYS- 143 | 4.18 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 147 | 3.92 | 0 | Hydrophobic |
| C6 | CB | VAL- 147 | 3.79 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 147 | 3.72 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 147 | 3.99 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 147 | 4.45 | 0 | Hydrophobic |
| C3 | CB | ALA- 160 | 4.35 | 0 | Hydrophobic |
| C13 | CD | LYS- 162 | 3.88 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 164 | 3.84 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 169 | 4.28 | 0 | Hydrophobic |
| F1 | CB | VAL- 174 | 3.23 | 0 | Hydrophobic |
| F3 | CB | GLN- 177 | 3.44 | 0 | Hydrophobic |
| F3 | CB | LEU- 178 | 3.62 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 178 | 3.72 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 194 | 4.32 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 210 | 3.62 | 0 | Hydrophobic |
| C10 | CE2 | TYR- 212 | 4.25 | 0 | Hydrophobic |
| N4 | O | ALA- 213 | 2.72 | 141.4 | H-Bond (Ligand Donor) |
| N2 | N | ALA- 213 | 3.11 | 165.88 | H-Bond (Protein Donor) |
| C5 | CD1 | LEU- 263 | 4.43 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 263 | 4.27 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 263 | 3.62 | 0 | Hydrophobic |
| C17 | CB | ALA- 273 | 3.41 | 0 | Hydrophobic |
