sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.400 Å
X-ray
2012-11-13
| 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: | 21.807 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.001 | 475.875 |
| % Hydrophobic | % Polar |
|---|---|
| 57.45 | 42.55 |
| According to VolSite | |
| HET Code: | 1AO |
|---|---|
| Formula: | C21H21N6OS |
| Molecular weight: | 405.496 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.11 % |
| Polar Surface area: | 107.9 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 15.3093 | -2.86855 | 11.8161 |
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 |
| C25 | CB | LEU- 15 | 4.03 | 0 | Hydrophobic |
| C08 | CZ | TYR- 20 | 3.44 | 0 | Hydrophobic |
| C01 | CB | TYR- 20 | 4.08 | 0 | Hydrophobic |
| C05 | CG2 | VAL- 23 | 3.95 | 0 | Hydrophobic |
| C08 | CG2 | VAL- 23 | 4.16 | 0 | Hydrophobic |
| C28 | CG1 | VAL- 23 | 4.42 | 0 | Hydrophobic |
| S19 | CB | ALA- 36 | 3.52 | 0 | Hydrophobic |
| C02 | CD | LYS- 38 | 3.64 | 0 | Hydrophobic |
| C03 | CD1 | LEU- 84 | 4.08 | 0 | Hydrophobic |
| S19 | SG | CYS- 87 | 4.1 | 0 | Hydrophobic |
| N10 | OE2 | GLU- 91 | 2.64 | 161.52 | H-Bond (Ligand Donor) |
| N10 | OE2 | GLU- 91 | 2.64 | 0 | Ionic (Ligand Cationic) |
| C26 | CG | GLU- 91 | 4.32 | 0 | Hydrophobic |
| S19 | CD1 | LEU- 137 | 3.66 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 137 | 4.32 | 0 | Hydrophobic |
| C12 | CB | SER- 147 | 4.24 | 0 | Hydrophobic |
| C12 | CB | ASP- 148 | 4.36 | 0 | Hydrophobic |
| C01 | CB | ASP- 148 | 3.71 | 0 | Hydrophobic |
