sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2011-08-26
| 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: | 31.706 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.181 | 445.500 |
| % Hydrophobic | % Polar |
|---|---|
| 53.79 | 46.21 |
| According to VolSite | |
| HET Code: | S25 |
|---|---|
| Formula: | C20H25N7O2S |
| Molecular weight: | 427.523 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.22 % |
| Polar Surface area: | 149.4 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 16.8549 | -2.15717 | 10.2708 |
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 |
| O | NE2 | GLN- 13 | 3.43 | 121.69 | H-Bond (Protein Donor) |
| S | CD1 | LEU- 15 | 4.21 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 15 | 4.27 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 15 | 3.86 | 0 | Hydrophobic |
| S | CG1 | VAL- 23 | 4.36 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 23 | 4.3 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 23 | 3.99 | 0 | Hydrophobic |
| C4 | CB | ALA- 36 | 4.27 | 0 | Hydrophobic |
| O22 | NZ | LYS- 38 | 2.81 | 159.03 | H-Bond (Protein Donor) |
| C3 | CZ | TYR- 86 | 4.47 | 0 | Hydrophobic |
| N13 | N | CYS- 87 | 2.96 | 164.25 | H-Bond (Protein Donor) |
| N20 | O | CYS- 87 | 2.91 | 144.47 | H-Bond (Ligand Donor) |
| S | CD1 | LEU- 137 | 3.64 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 137 | 3.72 | 0 | Hydrophobic |
| N26 | OD1 | ASP- 148 | 2.89 | 156.82 | H-Bond (Ligand Donor) |
| N26 | OD1 | ASP- 148 | 2.89 | 0 | Ionic (Ligand Cationic) |
| N26 | O | HOH- 433 | 2.9 | 127.25 | H-Bond (Ligand Donor) |
