sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2006-07-14
| 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: | 27.619 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.971 | 594.000 |
| % Hydrophobic | % Polar |
|---|---|
| 47.73 | 52.27 |
| According to VolSite | |
| HET Code: | 710 |
|---|---|
| Formula: | C24H26N7O |
| Molecular weight: | 428.510 g/mol |
| DrugBank ID: | DB07213 |
| Buried Surface Area: | 54.48 % |
| Polar Surface area: | 110.71 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 5 |
| Rings: | 6 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 17.2753 | -2.13178 | 9.85944 |
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 |
| C22 | CG | GLN- 13 | 4.49 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 15 | 4.23 | 0 | Hydrophobic |
| C22 | CD2 | LEU- 15 | 4.21 | 0 | Hydrophobic |
| C11 | CB | LEU- 15 | 4.03 | 0 | Hydrophobic |
| C | CG2 | VAL- 23 | 4.15 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 23 | 4.49 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 23 | 4.11 | 0 | Hydrophobic |
| C5 | CB | ALA- 36 | 3.88 | 0 | Hydrophobic |
| N27 | NZ | LYS- 38 | 2.74 | 163.83 | H-Bond (Protein Donor) |
| DuAr | NZ | LYS- 38 | 3.76 | 100.01 | Pi/Cation |
| C2 | CG1 | VAL- 68 | 4.42 | 0 | Hydrophobic |
| C29 | CG1 | VAL- 68 | 3.7 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 84 | 4.25 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 84 | 3.82 | 0 | Hydrophobic |
| N | O | GLU- 85 | 2.84 | 162.62 | H-Bond (Ligand Donor) |
| N6 | N | CYS- 87 | 3.11 | 173.82 | H-Bond (Protein Donor) |
| N9 | O | CYS- 87 | 2.69 | 124.69 | H-Bond (Ligand Donor) |
| C5 | CD1 | LEU- 137 | 3.39 | 0 | Hydrophobic |
| C29 | CB | SER- 147 | 3.66 | 0 | Hydrophobic |
| O | N | ASP- 148 | 2.71 | 165.77 | H-Bond (Protein Donor) |
