sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.430 Å
X-ray
2009-07-03
| Name: | Serine/threonine-protein kinase Chk1 |
|---|---|
| ID: | CHK1_HUMAN |
| AC: | O14757 |
| 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: | 56.353 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.074 | 742.500 |
| % Hydrophobic | % Polar |
|---|---|
| 48.18 | 51.82 |
| According to VolSite | |
| HET Code: | ZYR |
|---|---|
| Formula: | C10H10N2OS |
| Molecular weight: | 206.264 g/mol |
| DrugBank ID: | DB08777 |
| Buried Surface Area: | 64.49 % |
| Polar Surface area: | 69.7 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 12.7451 | -1.86457 | 7.72564 |
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 |
| CAF | CD1 | LEU- 15 | 4.15 | 0 | Hydrophobic |
| CAC | CB | LEU- 15 | 3.98 | 0 | Hydrophobic |
| SAI | CG1 | VAL- 23 | 4.05 | 0 | Hydrophobic |
| OAA | N | CYS- 87 | 2.74 | 164.85 | H-Bond (Protein Donor) |
| SAI | CD1 | LEU- 137 | 3.87 | 0 | Hydrophobic |
| NAG | O | HOH- 2025 | 3.36 | 179.97 | H-Bond (Protein Donor) |
