sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2013-08-20
| Name: | Aurora kinase B-A |
|---|---|
| ID: | AUKBA_XENLA |
| AC: | Q6DE08 |
| Organism: | Xenopus laevis |
| Reign: | Eukaryota |
| TaxID: | 8355 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 23.463 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.436 | 648.000 |
| % Hydrophobic | % Polar |
|---|---|
| 48.44 | 51.56 |
| According to VolSite | |
| HET Code: | ANP |
|---|---|
| Formula: | C10H13N6O12P3 |
| Molecular weight: | 502.164 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.09 % |
| Polar Surface area: | 322.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 16 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 40.4583 | 50.3522 | 57.8026 |
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 |
| C2' | CB | LEU- 99 | 3.53 | 0 | Hydrophobic |
| C1' | CD2 | PHE- 104 | 3.97 | 0 | Hydrophobic |
| N6 | O | GLU- 171 | 2.99 | 177.61 | H-Bond (Ligand Donor) |
| N1 | N | ALA- 173 | 2.84 | 169.08 | H-Bond (Protein Donor) |
| C5' | CG | GLU- 177 | 4.3 | 0 | Hydrophobic |
