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: | 45.828 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.156 | 496.125 |
| % Hydrophobic | % Polar |
|---|---|
| 53.06 | 46.94 |
| According to VolSite | |
| HET Code: | 3C3 |
|---|---|
| Formula: | C9H17N9O2 |
| Molecular weight: | 283.290 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.36 % |
| Polar Surface area: | 152.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 6 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 5.712 | -5.431 | 17.5287 |
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 |
| N11 | NZ | LYS- 38 | 3.35 | 134.35 | H-Bond (Protein Donor) |
| N16 | O | GLU- 85 | 3.16 | 150.15 | H-Bond (Ligand Donor) |
| N10 | N | CYS- 87 | 2.97 | 153.55 | H-Bond (Protein Donor) |
| O14 | N | CYS- 87 | 3.4 | 163.57 | H-Bond (Protein Donor) |
