sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2010-08-15
| Name: | Casein kinase II subunit alpha' |
|---|---|
| ID: | CSK22_HUMAN |
| AC: | P19784 |
| 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: | 30.193 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.079 | 850.500 |
| % Hydrophobic | % Polar |
|---|---|
| 50.79 | 49.21 |
| According to VolSite | |
| HET Code: | 4B0 |
|---|---|
| Formula: | C9H7Br4N3O |
| Molecular weight: | 492.787 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.66 % |
| Polar Surface area: | 50.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -0.397529 | -12.7998 | 7.21065 |
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 |
| CAK | CD1 | LEU- 46 | 4.44 | 0 | Hydrophobic |
| BRAD | CD1 | LEU- 46 | 4.14 | 0 | Hydrophobic |
| CAH | CG2 | VAL- 54 | 3.47 | 0 | Hydrophobic |
| CAP | CG1 | VAL- 54 | 3.85 | 0 | Hydrophobic |
| BRAB | CG2 | VAL- 67 | 4.14 | 0 | Hydrophobic |
| BRAC | CG2 | VAL- 67 | 3.63 | 0 | Hydrophobic |
| CAN | CG1 | VAL- 67 | 3.99 | 0 | Hydrophobic |
| CAF | CD | LYS- 69 | 3.68 | 0 | Hydrophobic |
| BRAC | CD1 | ILE- 96 | 3.74 | 0 | Hydrophobic |
| BRAE | CD2 | PHE- 114 | 3.84 | 0 | Hydrophobic |
| CAF | CE2 | PHE- 114 | 4.2 | 0 | Hydrophobic |
| BRAB | CB | ILE- 117 | 4.16 | 0 | Hydrophobic |
| BRAB | CB | ASN- 119 | 4.5 | 0 | Hydrophobic |
| BRAD | CB | ASN- 119 | 4.48 | 0 | Hydrophobic |
| CAL | SD | MET- 164 | 4.22 | 0 | Hydrophobic |
| CAK | SD | MET- 164 | 3.59 | 0 | Hydrophobic |
| CAM | SD | MET- 164 | 3.48 | 0 | Hydrophobic |
| BRAE | CB | ILE- 175 | 4.19 | 0 | Hydrophobic |
| CAF | CB | ILE- 175 | 4.49 | 0 | Hydrophobic |
| CAG | CD1 | ILE- 175 | 3.22 | 0 | Hydrophobic |
| CAP | CD1 | ILE- 175 | 3.55 | 0 | Hydrophobic |
| OAA | N | ASP- 176 | 2.93 | 141.7 | H-Bond (Protein Donor) |
| CAF | CB | ASP- 176 | 3.75 | 0 | Hydrophobic |
| OAA | O | HOH- 398 | 2.92 | 179.97 | H-Bond (Protein Donor) |
