sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2013-02-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.390 | 8.990 | 9.220 | 0.340 | 9.220 | 14 |
| 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: | 45.916 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.340 | 783.000 |
| % Hydrophobic | % Polar |
|---|---|
| 52.59 | 47.41 |
| According to VolSite | |
| HET Code: | VX6 |
|---|---|
| Formula: | C23H29N8OS |
| Molecular weight: | 465.594 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.41 % |
| Polar Surface area: | 128.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 4 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 4.52288 | 31.1023 | 5.21655 |
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 |
| C9 | CD2 | LEU- 139 | 4.1 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 147 | 3.76 | 0 | Hydrophobic |
| C28 | CG2 | VAL- 147 | 3.74 | 0 | Hydrophobic |
| C21 | CB | ALA- 160 | 3.85 | 0 | Hydrophobic |
| C34 | CD | LYS- 162 | 4.46 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 194 | 4.25 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 210 | 4.07 | 0 | Hydrophobic |
| C34 | CD1 | LEU- 210 | 4.16 | 0 | Hydrophobic |
| N19 | O | GLU- 211 | 2.88 | 154.56 | H-Bond (Ligand Donor) |
| N14 | O | ALA- 213 | 2.77 | 148.08 | H-Bond (Ligand Donor) |
| N20 | N | ALA- 213 | 2.79 | 175.2 | H-Bond (Protein Donor) |
| C25 | CG2 | THR- 217 | 3.51 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 263 | 4.37 | 0 | Hydrophobic |
| C25 | CD2 | LEU- 263 | 3.92 | 0 | Hydrophobic |
| C33 | CB | ALA- 273 | 4.45 | 0 | Hydrophobic |
| C34 | CE1 | PHE- 275 | 3.89 | 0 | Hydrophobic |
| C35 | CD1 | PHE- 275 | 4.49 | 0 | Hydrophobic |
