sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2010-10-25
| 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: | 20.887 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.217 | 320.625 |
| % Hydrophobic | % Polar |
|---|---|
| 70.53 | 29.47 |
| According to VolSite | |
| HET Code: | 3NG |
|---|---|
| Formula: | C19H11ClN3O2 |
| Molecular weight: | 348.763 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.77 % |
| Polar Surface area: | 77.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 22.8168 | -29.983 | 14.4698 |
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 | CD1 | LEU- 45 | 4.02 | 0 | Hydrophobic |
| C16 | CB | LEU- 45 | 3.86 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 53 | 4.5 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 53 | 3.91 | 0 | Hydrophobic |
| C18 | CB | VAL- 53 | 4.24 | 0 | Hydrophobic |
| CL22 | CG2 | VAL- 53 | 3.62 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 66 | 3.89 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 66 | 3.68 | 0 | Hydrophobic |
| O24 | NZ | LYS- 68 | 2.86 | 154.43 | H-Bond (Protein Donor) |
| O24 | NZ | LYS- 68 | 2.86 | 0 | Ionic (Protein Cationic) |
| O25 | NZ | LYS- 68 | 3.98 | 0 | Ionic (Protein Cationic) |
| C3 | CG1 | ILE- 95 | 4 | 0 | Hydrophobic |
| C3 | CB | PHE- 113 | 3.99 | 0 | Hydrophobic |
| N12 | N | VAL- 116 | 2.89 | 172.14 | H-Bond (Protein Donor) |
| C7 | CE | MET- 163 | 4.1 | 0 | Hydrophobic |
| C16 | CE | MET- 163 | 4.17 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 174 | 4.18 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 174 | 3.83 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 174 | 3.59 | 0 | Hydrophobic |
| C4 | CB | ILE- 174 | 3.86 | 0 | Hydrophobic |
| O25 | N | ASP- 175 | 2.86 | 144.57 | H-Bond (Protein Donor) |
| O25 | O | HOH- 416 | 2.72 | 167.19 | H-Bond (Protein Donor) |
