sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2009-10-08
| 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: | 47.662 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.979 | 1100.250 |
| % Hydrophobic | % Polar |
|---|---|
| 43.25 | 56.75 |
| According to VolSite | |
| HET Code: | PFQ |
|---|---|
| Formula: | C20H17N3O2 |
| Molecular weight: | 331.368 g/mol |
| DrugBank ID: | DB08393 |
| Buried Surface Area: | 61.11 % |
| Polar Surface area: | 71.18 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -4.53272 | -30.8578 | 5.76192 |
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 |
| C13 | CD2 | LEU- 139 | 4.48 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 139 | 4.44 | 0 | Hydrophobic |
| C12 | CB | LEU- 139 | 3.89 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 139 | 4.1 | 0 | Hydrophobic |
| C19 | CB | LEU- 139 | 3.89 | 0 | Hydrophobic |
| C19 | CB | VAL- 147 | 3.84 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 147 | 4.03 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 147 | 4.38 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 147 | 3.67 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 194 | 4.21 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 210 | 3.91 | 0 | Hydrophobic |
| N1 | N | ALA- 213 | 3.22 | 168.18 | H-Bond (Protein Donor) |
| C17 | CG2 | THR- 217 | 3.47 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 263 | 3.79 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 263 | 4 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 263 | 3.87 | 0 | Hydrophobic |
| C23 | CB | ALA- 273 | 4.07 | 0 | Hydrophobic |
| O24 | O | ALA- 273 | 3.47 | 147.18 | H-Bond (Ligand Donor) |
