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
2005-05-09
| 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: | 48.705 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.126 | 486.000 |
| % Hydrophobic | % Polar |
|---|---|
| 50.00 | 50.00 |
| According to VolSite | |
| HET Code: | DF2 |
|---|---|
| Formula: | C21H20N4O2 |
| Molecular weight: | 360.409 g/mol |
| DrugBank ID: | DB07648 |
| Buried Surface Area: | 55.82 % |
| Polar Surface area: | 94.06 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 3.60978 | -5.08326 | 18.5987 |
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 |
| C15 | CD1 | LEU- 15 | 4.48 | 0 | Hydrophobic |
| C16 | CG | LEU- 15 | 4.02 | 0 | Hydrophobic |
| C17 | CB | LEU- 15 | 3.78 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 23 | 4.09 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 23 | 4.4 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 23 | 3.94 | 0 | Hydrophobic |
| C22 | CB | VAL- 23 | 3.21 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 84 | 4.13 | 0 | Hydrophobic |
| N1 | N | CYS- 87 | 3.11 | 150.27 | H-Bond (Protein Donor) |
| N90 | O | CYS- 87 | 2.84 | 152.94 | H-Bond (Ligand Donor) |
| C19 | CD2 | LEU- 137 | 4.34 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 137 | 3.68 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 137 | 4.26 | 0 | Hydrophobic |
| C23 | CB | SER- 147 | 4.17 | 0 | Hydrophobic |
| C26 | CB | ASP- 148 | 4.15 | 0 | Hydrophobic |
| O27 | O | HOH- 2130 | 3.36 | 175.13 | H-Bond (Ligand Donor) |
