sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2012-10-05
| Name: | Serine/threonine-protein kinase Chk2 |
|---|---|
| ID: | CHK2_HUMAN |
| AC: | O96017 |
| 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: | 54.997 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.767 | 432.000 |
| % Hydrophobic | % Polar |
|---|---|
| 54.69 | 45.31 |
| According to VolSite | |
| HET Code: | VFB |
|---|---|
| Formula: | C8H7N4 |
| Molecular weight: | 159.168 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.13 % |
| Polar Surface area: | 48.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -37.9266 | 33.2388 | 6.85242 |
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 |
| CAB | CB | LEU- 226 | 3.73 | 0 | Hydrophobic |
| CAK | CG1 | VAL- 234 | 3.9 | 0 | Hydrophobic |
| NAH | O | GLU- 302 | 3.05 | 138.33 | H-Bond (Ligand Donor) |
| N1 | N | MET- 304 | 3.49 | 147.61 | H-Bond (Protein Donor) |
| CAC | CG | GLU- 308 | 4.08 | 0 | Hydrophobic |
| CAK | CD2 | LEU- 354 | 3.87 | 0 | Hydrophobic |
