sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2011-03-16
| 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: | 46.971 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.036 | 637.875 |
| % Hydrophobic | % Polar |
|---|---|
| 54.50 | 45.50 |
| According to VolSite | |
| HET Code: | NXP |
|---|---|
| Formula: | C18H19N6O |
| Molecular weight: | 335.383 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.08 % |
| Polar Surface area: | 120.89 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 5 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -36.5716 | 33.481 | 10.4674 |
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 |
| CAH | CB | LEU- 226 | 3.9 | 0 | Hydrophobic |
| CAG | CD1 | LEU- 226 | 3.62 | 0 | Hydrophobic |
| CAU | CG2 | VAL- 234 | 4 | 0 | Hydrophobic |
| CAK | CG1 | VAL- 234 | 4.32 | 0 | Hydrophobic |
| CAR | CB | LYS- 249 | 4.17 | 0 | Hydrophobic |
| CAT | CD | LYS- 249 | 3.78 | 0 | Hydrophobic |
| NAD | OE2 | GLU- 273 | 2.77 | 149.9 | H-Bond (Ligand Donor) |
| CAW | CD1 | ILE- 299 | 4.43 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 301 | 3.38 | 0 | Hydrophobic |
| CAG | CD1 | LEU- 303 | 3.81 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 354 | 4.22 | 0 | Hydrophobic |
| CAK | CD2 | LEU- 354 | 4.29 | 0 | Hydrophobic |
| CAU | CG2 | THR- 367 | 4.02 | 0 | Hydrophobic |
| CAR | CB | THR- 367 | 4.2 | 0 | Hydrophobic |
| CAT | CB | ASP- 368 | 4.42 | 0 | Hydrophobic |
