sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2013-06-03
| Name: | Choline kinase alpha |
|---|---|
| ID: | CHKA_HUMAN |
| AC: | P35790 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.1.32 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 35.972 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.812 | 1103.625 |
| % Hydrophobic | % Polar |
|---|---|
| 38.84 | 61.16 |
| According to VolSite | |
| HET Code: | U85 |
|---|---|
| Formula: | C26H26N7 |
| Molecular weight: | 436.532 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.59 % |
| Polar Surface area: | 76.73 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 9.91752 | 26.2342 | 26.6674 |
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 |
| C2 | CB | ASP- 306 | 3.79 | 0 | Hydrophobic |
| C4 | CB | ASP- 306 | 4.31 | 0 | Hydrophobic |
| C1 | CZ | TYR- 333 | 3.67 | 0 | Hydrophobic |
| C2 | CD2 | TYR- 333 | 3.66 | 0 | Hydrophobic |
| C11 | CE2 | TYR- 354 | 3.33 | 0 | Hydrophobic |
| C17 | CB | TYR- 354 | 3.63 | 0 | Hydrophobic |
| C1 | CZ3 | TRP- 420 | 3.74 | 0 | Hydrophobic |
| C2 | CH2 | TRP- 420 | 3.26 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 420 | 3.83 | 0 | Aromatic Face/Face |
| C1 | CE2 | TRP- 423 | 4.23 | 0 | Hydrophobic |
| C24 | CD1 | ILE- 433 | 3.89 | 0 | Hydrophobic |
| C18 | CE1 | PHE- 435 | 3.42 | 0 | Hydrophobic |
