sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2011-07-12
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 23.675 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.851 | 921.375 |
| % Hydrophobic | % Polar |
|---|---|
| 42.12 | 57.88 |
| According to VolSite | |
| HET Code: | ZTX |
|---|---|
| Formula: | C24H26N6O2 |
| Molecular weight: | 430.502 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 48.4 % |
| Polar Surface area: | 84.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 11.079 | 0.320563 | 4.22966 |
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 |
| CAF | CB | LEU- 99 | 4.22 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 99 | 4.34 | 0 | Hydrophobic |
| CAP | CB | LEU- 99 | 4.18 | 0 | Hydrophobic |
| CAZ | CD2 | LEU- 99 | 4.3 | 0 | Hydrophobic |
| CAD | CG2 | VAL- 107 | 4.36 | 0 | Hydrophobic |
| CAF | CG2 | VAL- 107 | 3.67 | 0 | Hydrophobic |
| CBA | CE1 | PHE- 172 | 3.24 | 0 | Hydrophobic |
| N1 | N | ALA- 173 | 3 | 168.87 | H-Bond (Protein Donor) |
| NAN | O | ALA- 173 | 2.8 | 142.21 | H-Bond (Ligand Donor) |
| CAC | CD1 | LEU- 223 | 3.77 | 0 | Hydrophobic |
| CAH | CD2 | LEU- 223 | 3.8 | 0 | Hydrophobic |
| CAK | CB | ALA- 233 | 3.83 | 0 | Hydrophobic |
