sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.910 Å
X-ray
2010-03-05
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.190 | 8.190 | 8.190 | 0.000 | 8.190 | 2 |
| 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: | 75.231 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.585 | 334.125 |
| % Hydrophobic | % Polar |
|---|---|
| 53.54 | 46.46 |
| According to VolSite | |
| HET Code: | ZZL |
|---|---|
| Formula: | C25H14ClF2N4O2 |
| Molecular weight: | 475.854 g/mol |
| DrugBank ID: | DB13061 |
| Buried Surface Area: | 55.16 % |
| Polar Surface area: | 90.3 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 4.68035 | -30.2724 | -5.75715 |
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 |
| O01 | NH1 | ARG- 137 | 3.14 | 131.24 | H-Bond (Protein Donor) |
| O01 | NH2 | ARG- 137 | 2.62 | 162.19 | H-Bond (Protein Donor) |
| O01 | CZ | ARG- 137 | 3.31 | 0 | Ionic (Protein Cationic) |
| C06 | CB | LEU- 139 | 4.44 | 0 | Hydrophobic |
| C29 | CB | LEU- 139 | 3.69 | 0 | Hydrophobic |
| C33 | CD2 | LEU- 139 | 4.24 | 0 | Hydrophobic |
| C04 | CD2 | LEU- 139 | 4.17 | 0 | Hydrophobic |
| C28 | CB | VAL- 147 | 3.61 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 147 | 4.39 | 0 | Hydrophobic |
| C29 | CG1 | VAL- 147 | 3.62 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 147 | 3.54 | 0 | Hydrophobic |
| C12 | CB | ALA- 160 | 3.78 | 0 | Hydrophobic |
| F23 | CD | LYS- 162 | 3.73 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 194 | 4.32 | 0 | Hydrophobic |
| F23 | CD1 | LEU- 210 | 3.73 | 0 | Hydrophobic |
| N08 | O | ALA- 213 | 2.8 | 146.3 | H-Bond (Ligand Donor) |
| N10 | N | ALA- 213 | 3.06 | 179.59 | H-Bond (Protein Donor) |
| C17 | CD1 | LEU- 263 | 4.49 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 263 | 3.8 | 0 | Hydrophobic |
| F18 | CD2 | LEU- 263 | 3.39 | 0 | Hydrophobic |
| C17 | CB | ALA- 273 | 3.63 | 0 | Hydrophobic |
| C19 | CB | ALA- 273 | 3.43 | 0 | Hydrophobic |
