sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.660 Å
X-ray
2009-09-15
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 30.217 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 0.910 | 999.000 |
| % Hydrophobic | % Polar |
|---|---|
| 46.28 | 53.72 |
| According to VolSite | |
| HET Code: | ANP |
|---|---|
| Formula: | C10H13N6O12P3 |
| Molecular weight: | 502.164 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.11 % |
| Polar Surface area: | 322.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 16 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -53.6337 | 73.2727 | -14.3421 |
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 |
| C1' | CB | LEU- 45 | 4.48 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 53 | 4.26 | 0 | Hydrophobic |
| O2B | NZ | LYS- 68 | 3.62 | 0 | Ionic (Protein Cationic) |
| N6 | O | GLU- 114 | 3.29 | 171.72 | H-Bond (Ligand Donor) |
| N1 | N | VAL- 116 | 3.21 | 154.87 | H-Bond (Protein Donor) |
| O2A | NE2 | HIS- 160 | 2.61 | 120.03 | H-Bond (Protein Donor) |
| C2' | CD2 | LEU- 163 | 4.14 | 0 | Hydrophobic |
