sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.100 | 7.100 | 7.100 | 0.000 | 7.100 | 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 |
|---|---|
| A | 100 % |
| B-Factor: | 50.332 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.920 | 482.625 |
| % Hydrophobic | % Polar |
|---|---|
| 50.35 | 49.65 |
| According to VolSite | |
| HET Code: | HK9 |
|---|---|
| Formula: | C21H15N2O4 |
| Molecular weight: | 359.355 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.79 % |
| Polar Surface area: | 90.49 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 15.8336 | -5.85259 | 11.4481 |
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 | CB | LEU- 15 | 4.35 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 15 | 3.94 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 15 | 3.96 | 0 | Hydrophobic |
| C11 | CB | LEU- 15 | 4.15 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 23 | 3.51 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 23 | 3.69 | 0 | Hydrophobic |
| C16 | CB | ALA- 36 | 3.94 | 0 | Hydrophobic |
| O2 | NZ | LYS- 38 | 2.75 | 0 | Ionic (Protein Cationic) |
| C2 | CD | LYS- 38 | 4.34 | 0 | Hydrophobic |
| C1 | CD | LYS- 38 | 3.51 | 0 | Hydrophobic |
| O1 | NZ | LYS- 38 | 3.1 | 163.26 | H-Bond (Protein Donor) |
| C1 | CD1 | LEU- 84 | 3.87 | 0 | Hydrophobic |
| O4 | N | CYS- 87 | 2.84 | 161.14 | H-Bond (Protein Donor) |
| N2 | O | CYS- 87 | 2.77 | 135.29 | H-Bond (Ligand Donor) |
| C21 | CG | GLU- 91 | 4.39 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 137 | 3.49 | 0 | Hydrophobic |
| C2 | CB | ASP- 148 | 4.19 | 0 | Hydrophobic |
| C1 | CB | ASP- 148 | 3.98 | 0 | Hydrophobic |
