sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2008-01-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.730 | 5.730 | 5.730 | 0.000 | 5.730 | 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: | 31.092 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.911 | 415.125 |
| % Hydrophobic | % Polar |
|---|---|
| 52.03 | 47.97 |
| According to VolSite | |
| HET Code: | EMO |
|---|---|
| Formula: | C15H8O5 |
| Molecular weight: | 268.221 g/mol |
| DrugBank ID: | DB07715 |
| Buried Surface Area: | 64 % |
| Polar Surface area: | 100.49 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 16.9678 | -53.3189 | -44.6705 |
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 |
| C10 | CB | LEU- 45 | 4.2 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 45 | 4.02 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 53 | 4.35 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 53 | 3.63 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 66 | 4.32 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 66 | 4.24 | 0 | Hydrophobic |
| O3 | NZ | LYS- 68 | 2.76 | 166.57 | H-Bond (Protein Donor) |
| C4 | CD | LYS- 68 | 3.72 | 0 | Hydrophobic |
| C1 | CG1 | ILE- 95 | 4.37 | 0 | Hydrophobic |
| C2 | CE2 | PHE- 113 | 3.42 | 0 | Hydrophobic |
| C17 | CE | MET- 163 | 3.49 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 174 | 3.82 | 0 | Hydrophobic |
| C2 | CB | ILE- 174 | 3.89 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 174 | 3.97 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 174 | 3.61 | 0 | Hydrophobic |
| O3 | N | ASP- 175 | 3.12 | 125.75 | H-Bond (Protein Donor) |
| C4 | CB | ASP- 175 | 4.14 | 0 | Hydrophobic |
| O3 | O | HOH- 405 | 2.6 | 169.22 | H-Bond (Protein Donor) |
