sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2010-09-20
| 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: | 28.886 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.233 | 428.625 |
| % Hydrophobic | % Polar |
|---|---|
| 62.99 | 37.01 |
| According to VolSite | |
| HET Code: | 19E |
|---|---|
| Formula: | C16H11ClN2O |
| Molecular weight: | 282.724 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.54 % |
| Polar Surface area: | 48.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 22.8858 | 6.24845 | 14.6414 |
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 |
| C7 | CD1 | LEU- 45 | 4.37 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 53 | 3.94 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 53 | 3.77 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 53 | 3.77 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 66 | 3.65 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 66 | 3.92 | 0 | Hydrophobic |
| N17 | NZ | LYS- 68 | 2.53 | 150.03 | H-Bond (Protein Donor) |
| DuAr | NZ | LYS- 68 | 3.78 | 103.43 | Pi/Cation |
| C6 | CD1 | ILE- 95 | 3.93 | 0 | Hydrophobic |
| C6 | CB | PHE- 113 | 4.11 | 0 | Hydrophobic |
| CL18 | CE2 | PHE- 113 | 3.64 | 0 | Hydrophobic |
| O1 | O | GLU- 114 | 2.84 | 134.26 | H-Bond (Ligand Donor) |
| O1 | N | VAL- 116 | 3.11 | 129.32 | H-Bond (Protein Donor) |
| C2 | CG | MET- 163 | 4.39 | 0 | Hydrophobic |
| C8 | CE | MET- 163 | 3.68 | 0 | Hydrophobic |
| CL18 | CB | ILE- 174 | 4.17 | 0 | Hydrophobic |
| C5 | CG2 | ILE- 174 | 4.09 | 0 | Hydrophobic |
| C10 | CD1 | ILE- 174 | 3.64 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 174 | 3.78 | 0 | Hydrophobic |
| C14 | CB | ASP- 175 | 4.4 | 0 | Hydrophobic |
