sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2010-08-25
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.130 | 6.130 | 6.130 | 0.000 | 6.130 | 1 |
| 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: | 30.629 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.371 | 391.500 |
| % Hydrophobic | % Polar |
|---|---|
| 74.14 | 25.86 |
| According to VolSite | |
| HET Code: | AGI |
|---|---|
| Formula: | C15H9O5 |
| Molecular weight: | 269.229 g/mol |
| DrugBank ID: | DB07352 |
| Buried Surface Area: | 69.03 % |
| Polar Surface area: | 89.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 13.2255 | -6.4092 | 9.57185 |
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 |
| CAO | CD1 | LEU- 45 | 3.9 | 0 | Hydrophobic |
| CAT | CG1 | VAL- 53 | 4.42 | 0 | Hydrophobic |
| CAK | CG1 | VAL- 66 | 3.67 | 0 | Hydrophobic |
| CAT | CG1 | VAL- 66 | 4.01 | 0 | Hydrophobic |
| CAN | CG2 | VAL- 66 | 3.47 | 0 | Hydrophobic |
| CAF | CD | LYS- 68 | 3.54 | 0 | Hydrophobic |
| OAB | OE2 | GLU- 81 | 2.69 | 137.73 | H-Bond (Ligand Donor) |
| CAG | CG1 | ILE- 95 | 4.2 | 0 | Hydrophobic |
| CAE | CG2 | ILE- 95 | 3.74 | 0 | Hydrophobic |
| CAK | CD1 | ILE- 95 | 4.34 | 0 | Hydrophobic |
| CAE | CZ | PHE- 113 | 3.34 | 0 | Hydrophobic |
| CAK | CG2 | VAL- 116 | 4.46 | 0 | Hydrophobic |
| CAN | CB | VAL- 116 | 4.05 | 0 | Hydrophobic |
| CAO | SD | MET- 163 | 3.62 | 0 | Hydrophobic |
| CAG | CB | ILE- 174 | 3.62 | 0 | Hydrophobic |
| CAF | CB | ASP- 175 | 4 | 0 | Hydrophobic |
| OAB | N | TRP- 176 | 3.12 | 157.62 | H-Bond (Protein Donor) |
