sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.810 Å
X-ray
2011-06-06
| 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: | 30.749 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.883 | 432.000 |
| % Hydrophobic | % Polar |
|---|---|
| 52.34 | 47.66 |
| According to VolSite | |
| HET Code: | YM7 |
|---|---|
| Formula: | C15H19N8 |
| Molecular weight: | 311.365 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.69 % |
| Polar Surface area: | 116.02 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 15.6071 | -1.07757 | 11.2478 |
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 |
| CAK | CB | LEU- 15 | 3.76 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 15 | 4.13 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 23 | 4.47 | 0 | Hydrophobic |
| NAA | NZ | LYS- 38 | 3.16 | 167.38 | H-Bond (Protein Donor) |
| NAR | O | GLU- 85 | 2.98 | 162.72 | H-Bond (Ligand Donor) |
| N3 | N | CYS- 87 | 2.99 | 170.29 | H-Bond (Protein Donor) |
| NAP | OE1 | GLU- 91 | 3.53 | 0 | Ionic (Ligand Cationic) |
| CAI | CD2 | LEU- 137 | 4.13 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 137 | 3.85 | 0 | Hydrophobic |
| NAN | OG | SER- 147 | 3.31 | 127.14 | H-Bond (Protein Donor) |
