sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2011-10-10
| 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: | 60.581 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.157 | 864.000 |
| % Hydrophobic | % Polar |
|---|---|
| 53.91 | 46.09 |
| According to VolSite | |
| HET Code: | LNH |
|---|---|
| Formula: | C23H20N7O3 |
| Molecular weight: | 442.450 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.91 % |
| Polar Surface area: | 140.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 22.3293 | 31.188 | 9.56912 |
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 |
| C14 | CB | LEU- 45 | 4.25 | 0 | Hydrophobic |
| C33 | CD2 | LEU- 45 | 3.55 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 53 | 4.47 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 53 | 3.71 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 53 | 3.95 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 66 | 4.37 | 0 | Hydrophobic |
| C1 | CD | LYS- 68 | 4.13 | 0 | Hydrophobic |
| C1 | CE2 | PHE- 113 | 4.04 | 0 | Hydrophobic |
| N27 | N | VAL- 116 | 3.05 | 156.92 | H-Bond (Protein Donor) |
| N30 | O | VAL- 116 | 2.89 | 159.06 | H-Bond (Ligand Donor) |
| C31 | CB | ASN- 118 | 3.87 | 0 | Hydrophobic |
| C10 | CD1 | ILE- 174 | 3.88 | 0 | Hydrophobic |
| N4 | OD1 | ASP- 175 | 2.92 | 166.49 | H-Bond (Ligand Donor) |
