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
2007-08-21
| 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: | 35.983 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.103 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 52.98 | 47.02 |
| According to VolSite | |
| HET Code: | M54 |
|---|---|
| Formula: | C25H23N4O2 |
| Molecular weight: | 411.476 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.25 % |
| Polar Surface area: | 105.65 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 16.2777 | -2.26203 | 10.7437 |
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 |
| C3 | CD1 | LEU- 15 | 4.01 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 15 | 4.36 | 0 | Hydrophobic |
| C1 | CB | LEU- 15 | 3.93 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 23 | 4.2 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 23 | 3.64 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 23 | 3.79 | 0 | Hydrophobic |
| C23 | CG1 | VAL- 23 | 4.29 | 0 | Hydrophobic |
| C8 | CB | ALA- 36 | 4.36 | 0 | Hydrophobic |
| C24 | CD | LYS- 38 | 3.52 | 0 | Hydrophobic |
| C26 | CB | LYS- 38 | 3.44 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 84 | 4.03 | 0 | Hydrophobic |
| C26 | CD1 | LEU- 84 | 3.37 | 0 | Hydrophobic |
| N | O | GLU- 85 | 2.61 | 151.41 | H-Bond (Ligand Donor) |
| O | N | CYS- 87 | 2.73 | 168.9 | H-Bond (Protein Donor) |
| N16 | O | SER- 88 | 3.02 | 141.41 | H-Bond (Ligand Donor) |
| N21 | OE1 | GLU- 91 | 3.89 | 0 | Ionic (Ligand Cationic) |
| N21 | O | GLU- 134 | 2.95 | 153.77 | H-Bond (Ligand Donor) |
| C8 | CD1 | LEU- 137 | 3.47 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 137 | 3.53 | 0 | Hydrophobic |
| C27 | CB | SER- 147 | 4.24 | 0 | Hydrophobic |
