sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.010 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: | 39.638 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.738 | 398.250 |
| % Hydrophobic | % Polar |
|---|---|
| 49.15 | 50.85 |
| According to VolSite | |
| HET Code: | ZYV |
|---|---|
| Formula: | C10H15N6O |
| Molecular weight: | 235.266 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.49 % |
| Polar Surface area: | 94.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 13.09 | -2.638 | 8.402 |
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 | CB | LEU- 15 | 3.8 | 0 | Hydrophobic |
| CAG | CB | VAL- 23 | 4.1 | 0 | Hydrophobic |
| N9 | O | GLU- 85 | 3.06 | 161.06 | H-Bond (Ligand Donor) |
| N3 | N | CYS- 87 | 3.12 | 176.96 | H-Bond (Protein Donor) |
| NAA | OE1 | GLU- 91 | 3.38 | 125.07 | H-Bond (Ligand Donor) |
| NAA | OE1 | GLU- 91 | 3.38 | 0 | Ionic (Ligand Cationic) |
| NAA | O | GLU- 134 | 2.97 | 169.48 | H-Bond (Ligand Donor) |
