sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.710 Å
X-ray
2008-10-17
| 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: | 69.201 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.934 | 462.375 |
| % Hydrophobic | % Polar |
|---|---|
| 55.47 | 44.53 |
| According to VolSite | |
| HET Code: | L0G |
|---|---|
| Formula: | C19H24N7O2 |
| Molecular weight: | 382.440 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 49.67 % |
| Polar Surface area: | 112.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 5 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 3.00696 | 32.9486 | 4.62182 |
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 |
| C17 | CD2 | LEU- 139 | 4.07 | 0 | Hydrophobic |
| C29 | CD2 | LEU- 139 | 3.88 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 147 | 4.46 | 0 | Hydrophobic |
| N10 | O | GLU- 211 | 3.08 | 159.46 | H-Bond (Ligand Donor) |
| N12 | N | ALA- 213 | 3.19 | 158.54 | H-Bond (Protein Donor) |
| N15 | O | ALA- 213 | 2.81 | 130.41 | H-Bond (Ligand Donor) |
| C5 | CG2 | THR- 217 | 4.12 | 0 | Hydrophobic |
