sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2007-05-09
| Name: | Casein kinase II subunit alpha |
|---|---|
| ID: | CSK2A_MAIZE |
| AC: | P28523 |
| Organism: | Zea mays |
| Reign: | Eukaryota |
| TaxID: | 4577 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 29.906 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.874 | 874.125 |
| % Hydrophobic | % Polar |
|---|---|
| 49.03 | 50.97 |
| According to VolSite | |
| HET Code: | P55 |
|---|---|
| Formula: | C18H21N8 |
| Molecular weight: | 349.413 g/mol |
| DrugBank ID: | DB08360 |
| Buried Surface Area: | 60.9 % |
| Polar Surface area: | 86.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 21.3873 | 6.62912 | 21.2883 |
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 |
| C18 | CG2 | VAL- 45 | 3.71 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 45 | 4.07 | 0 | Hydrophobic |
| C13 | CB | VAL- 45 | 3.98 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 45 | 3.72 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 53 | 4.11 | 0 | Hydrophobic |
| C22 | CG2 | VAL- 53 | 4.04 | 0 | Hydrophobic |
| N01 | N | VAL- 116 | 3.43 | 129.32 | H-Bond (Protein Donor) |
| N10 | O | VAL- 116 | 2.91 | 147.25 | H-Bond (Ligand Donor) |
| C12 | CB | ASN- 118 | 3.71 | 0 | Hydrophobic |
| C24 | CB | HIS- 160 | 3.9 | 0 | Hydrophobic |
| C12 | SD | MET- 163 | 4.43 | 0 | Hydrophobic |
| C24 | CE | MET- 163 | 4 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 174 | 3.9 | 0 | Hydrophobic |
