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
2006-03-09
| 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: | 59.127 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.924 | 442.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.38 | 49.62 |
| According to VolSite | |
| HET Code: | 3D3 |
|---|---|
| Formula: | C7H8N6OS |
| Molecular weight: | 224.243 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.7 % |
| Polar Surface area: | 148.87 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 4.9276 | -5.12733 | 17.9899 |
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 | CD2 | LEU- 15 | 4.16 | 0 | Hydrophobic |
| O12 | OH | TYR- 20 | 3.08 | 145.87 | H-Bond (Protein Donor) |
| C2 | CG1 | VAL- 23 | 4.19 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 23 | 3.33 | 0 | Hydrophobic |
| N8 | N | CYS- 87 | 2.88 | 162.08 | H-Bond (Protein Donor) |
| N13 | O | CYS- 87 | 3.4 | 141.24 | H-Bond (Ligand Donor) |
| C2 | CD1 | LEU- 137 | 3.52 | 0 | Hydrophobic |
