sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.850 Å
X-ray
2011-10-19
| 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: | 39.180 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.090 | 563.625 |
| % Hydrophobic | % Polar |
|---|---|
| 55.09 | 44.91 |
| According to VolSite | |
| HET Code: | 09H |
|---|---|
| Formula: | C22H23N4O2S |
| Molecular weight: | 407.509 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.74 % |
| Polar Surface area: | 99.31 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 11.635 | -2.80241 | 9.60783 |
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 | CD2 | LEU- 15 | 4.2 | 0 | Hydrophobic |
| C23 | CG | LEU- 15 | 3.94 | 0 | Hydrophobic |
| C25 | CB | LEU- 15 | 4.19 | 0 | Hydrophobic |
| C08 | CD1 | TYR- 20 | 3.35 | 0 | Hydrophobic |
| C06 | CB | TYR- 20 | 3.68 | 0 | Hydrophobic |
| C05 | CG2 | VAL- 23 | 4.17 | 0 | Hydrophobic |
| C08 | CG2 | VAL- 23 | 4.25 | 0 | Hydrophobic |
| S19 | CB | ALA- 36 | 3.53 | 0 | Hydrophobic |
| C03 | CB | LYS- 38 | 4.47 | 0 | Hydrophobic |
| C02 | CD | LYS- 38 | 3.82 | 0 | Hydrophobic |
| C03 | CD1 | LEU- 84 | 3.93 | 0 | Hydrophobic |
| S19 | CB | CYS- 87 | 4.14 | 0 | Hydrophobic |
| N10 | OE2 | GLU- 91 | 2.78 | 171.67 | H-Bond (Ligand Donor) |
| N10 | OE2 | GLU- 91 | 2.78 | 0 | Ionic (Ligand Cationic) |
| C29 | CG | GLU- 91 | 4.31 | 0 | Hydrophobic |
| S19 | CD1 | LEU- 137 | 3.62 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 137 | 3.99 | 0 | Hydrophobic |
| C12 | CB | SER- 147 | 4.26 | 0 | Hydrophobic |
| C12 | CB | ASP- 148 | 4.29 | 0 | Hydrophobic |
| C01 | CB | ASP- 148 | 3.7 | 0 | Hydrophobic |
