sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.850 Å
X-ray
2011-11-28
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.430 | 7.430 | 7.430 | 0.000 | 7.430 | 1 |
| Name: | Serine/threonine-protein kinase Chk2 |
|---|---|
| ID: | CHK2_HUMAN |
| AC: | O96017 |
| 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: | 64.601 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.928 | 421.875 |
| % Hydrophobic | % Polar |
|---|---|
| 55.20 | 44.80 |
| According to VolSite | |
| HET Code: | RU5 |
|---|---|
| Formula: | C20H14ClN3O2 |
| Molecular weight: | 363.797 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.39 % |
| Polar Surface area: | 81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -9.50773 | 49.4328 | 9.24412 |
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 |
| C12 | CD1 | LEU- 226 | 4.27 | 0 | Hydrophobic |
| C13 | CB | LEU- 226 | 3.84 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 226 | 3.6 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 234 | 4.16 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 234 | 3.87 | 0 | Hydrophobic |
| CLA | CD | LYS- 245 | 4.35 | 0 | Hydrophobic |
| C2 | CD | LYS- 249 | 3.96 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 301 | 3.45 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 303 | 3.94 | 0 | Hydrophobic |
| CLA | CD2 | LEU- 303 | 3.86 | 0 | Hydrophobic |
| C17 | CB | GLU- 305 | 4.24 | 0 | Hydrophobic |
| C14 | CG | GLU- 308 | 4.46 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 354 | 3.43 | 0 | Hydrophobic |
| C8 | CB | THR- 367 | 4.15 | 0 | Hydrophobic |
| C2 | CG2 | THR- 367 | 3.91 | 0 | Hydrophobic |
| N4 | O | HOH- 2010 | 2.61 | 145.58 | H-Bond (Ligand Donor) |
