sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.020 Å
X-ray
2012-06-27
| 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: | 46.873 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.151 | 459.000 |
| % Hydrophobic | % Polar |
|---|---|
| 55.88 | 44.12 |
| According to VolSite | |
| HET Code: | 2HK |
|---|---|
| Formula: | C30H32N3O3 |
| Molecular weight: | 482.593 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.2 % |
| Polar Surface area: | 74.71 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 6 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 16.9541 | -4.51314 | 10.0324 |
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 |
| C21 | CG2 | VAL- 23 | 4.1 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 23 | 3.77 | 0 | Hydrophobic |
| C24 | CB | ALA- 36 | 4 | 0 | Hydrophobic |
| C27 | CD | LYS- 38 | 3.94 | 0 | Hydrophobic |
| O3 | OE2 | GLU- 55 | 2.68 | 143.83 | H-Bond (Ligand Donor) |
| C28 | CG | GLU- 55 | 4.45 | 0 | Hydrophobic |
| O3 | ND2 | ASN- 59 | 3.03 | 157.37 | H-Bond (Protein Donor) |
| C23 | CG1 | VAL- 68 | 3.57 | 0 | Hydrophobic |
| C24 | CB | LEU- 84 | 4.14 | 0 | Hydrophobic |
| C30 | CD2 | LEU- 84 | 3.47 | 0 | Hydrophobic |
| C25 | CD1 | LEU- 84 | 3.67 | 0 | Hydrophobic |
| N3 | O | GLU- 85 | 3.1 | 165.55 | H-Bond (Ligand Donor) |
| C1 | CZ | TYR- 86 | 4.32 | 0 | Hydrophobic |
| C14 | CG | GLU- 91 | 4.39 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 137 | 3.56 | 0 | Hydrophobic |
| C22 | CB | SER- 147 | 4.23 | 0 | Hydrophobic |
| C26 | CB | ASP- 148 | 4.22 | 0 | Hydrophobic |
| O3 | N | PHE- 149 | 3.08 | 143.52 | H-Bond (Protein Donor) |
| C28 | CB | PHE- 149 | 4.35 | 0 | Hydrophobic |
