sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2015-09-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.600 | 6.600 | 6.600 | 0.000 | 6.600 | 1 |
| 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: | 56.998 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.952 | 1046.250 |
| % Hydrophobic | % Polar |
|---|---|
| 42.26 | 57.74 |
| According to VolSite | |
| HET Code: | SKE |
|---|---|
| Formula: | C15H12F2N6O3S |
| Molecular weight: | 394.356 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.49 % |
| Polar Surface area: | 154.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -4.86541 | -31.3451 | 5.59181 |
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 |
| O1 | NH1 | ARG- 137 | 2.92 | 160.13 | H-Bond (Protein Donor) |
| O1 | NH2 | ARG- 137 | 3.35 | 136.61 | H-Bond (Protein Donor) |
| F1 | CB | LEU- 139 | 3.23 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 139 | 4.02 | 0 | Hydrophobic |
| C8 | CB | LEU- 139 | 3.92 | 0 | Hydrophobic |
| F1 | CB | VAL- 147 | 3.22 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 147 | 4.02 | 0 | Hydrophobic |
| N1 | O | GLU- 211 | 2.8 | 152.94 | H-Bond (Ligand Donor) |
| N2 | N | ALA- 213 | 3.04 | 169 | H-Bond (Protein Donor) |
| N3 | O | ALA- 213 | 2.67 | 157.18 | H-Bond (Ligand Donor) |
| C14 | CG2 | THR- 217 | 3.93 | 0 | Hydrophobic |
| O2 | NH1 | ARG- 220 | 3.27 | 133.77 | H-Bond (Protein Donor) |
| F2 | CD1 | LEU- 263 | 3.25 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 263 | 4.32 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 263 | 3.93 | 0 | Hydrophobic |
| F2 | CB | ALA- 273 | 3.53 | 0 | Hydrophobic |
