sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2012-08-24
| 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: | 54.872 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.240 | 992.250 |
| % Hydrophobic | % Polar |
|---|---|
| 51.02 | 48.98 |
| According to VolSite | |
| HET Code: | 0XG |
|---|---|
| Formula: | C19H17N4O4S |
| Molecular weight: | 397.428 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.23 % |
| Polar Surface area: | 135.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 20.5572 | 32.4319 | 7.54946 |
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 |
| C20 | CB | LEU- 45 | 4.22 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 45 | 4.11 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 53 | 3.61 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 66 | 4.09 | 0 | Hydrophobic |
| S25 | CG1 | VAL- 66 | 4.18 | 0 | Hydrophobic |
| O28 | NZ | LYS- 68 | 3.57 | 0 | Ionic (Protein Cationic) |
| O27 | NZ | LYS- 68 | 3.7 | 0 | Ionic (Protein Cationic) |
| S25 | CG1 | ILE- 95 | 3.74 | 0 | Hydrophobic |
| S25 | CB | PHE- 113 | 3.48 | 0 | Hydrophobic |
| N12 | O | VAL- 116 | 2.74 | 139.14 | H-Bond (Ligand Donor) |
| N14 | N | VAL- 116 | 3.45 | 160.33 | H-Bond (Protein Donor) |
| C9 | CB | ASN- 118 | 3.7 | 0 | Hydrophobic |
| C10 | SD | MET- 163 | 4.43 | 0 | Hydrophobic |
| C16 | SD | MET- 163 | 4.18 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 174 | 4.3 | 0 | Hydrophobic |
| S25 | CG2 | ILE- 174 | 4.28 | 0 | Hydrophobic |
| O28 | N | ASP- 175 | 3.14 | 129.57 | H-Bond (Protein Donor) |
| O28 | O | HOH- 525 | 2.83 | 179.97 | H-Bond (Protein Donor) |
