sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2007-01-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.900 | 7.900 | 7.900 | 0.000 | 7.900 | 1 |
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 45.038 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.869 | 455.625 |
| % Hydrophobic | % Polar |
|---|---|
| 48.15 | 51.85 |
| According to VolSite | |
| HET Code: | 85A |
|---|---|
| Formula: | C23H22ClN7O3 |
| Molecular weight: | 479.919 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.35 % |
| Polar Surface area: | 134.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 24.6172 | -0.505324 | 28.2391 |
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 |
| C4 | CD1 | LEU- 15 | 4.09 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 15 | 4.4 | 0 | Hydrophobic |
| C2 | CB | LEU- 15 | 3.76 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 15 | 4.04 | 0 | Hydrophobic |
| C27 | CG2 | VAL- 23 | 4.15 | 0 | Hydrophobic |
| N10 | NZ | LYS- 38 | 2.98 | 147.22 | H-Bond (Protein Donor) |
| N13 | O | GLU- 85 | 3.13 | 173.98 | H-Bond (Ligand Donor) |
| CL8 | CE1 | TYR- 86 | 4.08 | 0 | Hydrophobic |
| O14 | N | CYS- 87 | 2.71 | 177.83 | H-Bond (Protein Donor) |
| C1 | CG | GLU- 91 | 4.36 | 0 | Hydrophobic |
| C22 | CG | GLU- 91 | 3.59 | 0 | Hydrophobic |
| C22 | CD2 | LEU- 137 | 4.32 | 0 | Hydrophobic |
| N7 | O | HOH- 2161 | 3.49 | 121.5 | H-Bond (Ligand Donor) |
