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
2011-04-27
| Name: | Casein kinase II subunit alpha |
|---|---|
| ID: | CSK21_HUMAN |
| AC: | P68400 |
| 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: | 57.596 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.885 | 496.125 |
| % Hydrophobic | % Polar |
|---|---|
| 52.38 | 47.62 |
| According to VolSite | |
| HET Code: | 4B0 |
|---|---|
| Formula: | C9H7Br4N3O |
| Molecular weight: | 492.787 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.73 % |
| Polar Surface area: | 50.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 18.9725 | -38.8045 | -7.34965 |
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 |
| BRAC | CD1 | LEU- 45 | 4.21 | 0 | Hydrophobic |
| BRAE | CB | LEU- 45 | 4.15 | 0 | Hydrophobic |
| OAA | N | ARG- 47 | 3.33 | 136.47 | H-Bond (Protein Donor) |
| CAG | CG2 | VAL- 53 | 3.72 | 0 | Hydrophobic |
| CAP | CG2 | VAL- 53 | 3.98 | 0 | Hydrophobic |
| BRAC | CG2 | VAL- 66 | 3.88 | 0 | Hydrophobic |
| CAL | CG1 | VAL- 66 | 4.11 | 0 | Hydrophobic |
| BRAB | CG1 | VAL- 66 | 3.73 | 0 | Hydrophobic |
| BRAD | CD | LYS- 68 | 4.14 | 0 | Hydrophobic |
| BRAB | CD1 | ILE- 95 | 4.2 | 0 | Hydrophobic |
| BRAB | CD2 | PHE- 113 | 4.44 | 0 | Hydrophobic |
| BRAD | CE2 | PHE- 113 | 4.27 | 0 | Hydrophobic |
| CAL | SD | MET- 163 | 4.12 | 0 | Hydrophobic |
| CAP | SD | MET- 163 | 4.46 | 0 | Hydrophobic |
| CAN | SD | MET- 163 | 3.96 | 0 | Hydrophobic |
| BRAD | CB | ILE- 174 | 3.93 | 0 | Hydrophobic |
| CAP | CD1 | ILE- 174 | 4.1 | 0 | Hydrophobic |
| CAM | CD1 | ILE- 174 | 3.64 | 0 | Hydrophobic |
