sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.670 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: | 73.357 |
|---|---|
| Number of residues: | 18 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.198 | 614.250 |
| % Hydrophobic | % Polar |
|---|---|
| 60.99 | 39.01 |
| According to VolSite | |
| HET Code: | Z0O |
|---|---|
| Formula: | C13H16N4O |
| Molecular weight: | 244.292 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.03 % |
| Polar Surface area: | 66.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -39.2206 | 31.9965 | 5.27322 |
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 |
| C8 | CD2 | LEU- 226 | 4.03 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 234 | 3.67 | 0 | Hydrophobic |
| C2 | CB | MET- 304 | 4.46 | 0 | Hydrophobic |
| N1 | N | MET- 304 | 3.12 | 141.72 | H-Bond (Protein Donor) |
| C7 | CD2 | LEU- 354 | 4.09 | 0 | Hydrophobic |
