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
2011-03-16
| 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: | 51.702 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.058 | 695.250 |
| % Hydrophobic | % Polar |
|---|---|
| 55.83 | 44.17 |
| According to VolSite | |
| HET Code: | HCW |
|---|---|
| Formula: | C23H30N10O |
| Molecular weight: | 462.551 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.03 % |
| Polar Surface area: | 141.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 8 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -37.7961 | 32.4038 | 9.08459 |
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 |
| CAY | CB | LEU- 226 | 3.68 | 0 | Hydrophobic |
| CAT | CG2 | VAL- 234 | 3.68 | 0 | Hydrophobic |
| CAP | CG | LYS- 249 | 4.05 | 0 | Hydrophobic |
| CAU | CD | LYS- 249 | 3.37 | 0 | Hydrophobic |
| NAC | OE2 | GLU- 273 | 2.59 | 166.68 | H-Bond (Ligand Donor) |
| NAB | OE1 | GLU- 273 | 2.76 | 127.87 | H-Bond (Ligand Donor) |
| NAB | OE2 | GLU- 273 | 3.49 | 0 | Ionic (Ligand Cationic) |
| NAB | OE1 | GLU- 273 | 2.76 | 0 | Ionic (Ligand Cationic) |
| CAO | CD1 | LEU- 277 | 4.23 | 0 | Hydrophobic |
| CAO | CD2 | LEU- 301 | 4.19 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 301 | 3.5 | 0 | Hydrophobic |
| CBA | CD1 | LEU- 303 | 4.48 | 0 | Hydrophobic |
| CAR | CD1 | LEU- 354 | 3.86 | 0 | Hydrophobic |
| CAR | CG2 | THR- 367 | 4.06 | 0 | Hydrophobic |
| CAQ | CB | THR- 367 | 3.8 | 0 | Hydrophobic |
| NAB | OD1 | ASP- 368 | 3.16 | 123.15 | H-Bond (Ligand Donor) |
| NAB | OD1 | ASP- 368 | 3.16 | 0 | Ionic (Ligand Cationic) |
