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
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.400 | 6.400 | 6.400 | 0.000 | 6.400 | 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: | 36.675 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.163 | 725.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.51 | 53.49 |
| According to VolSite | |
| HET Code: | H7K |
|---|---|
| Formula: | C23H26N3O4 |
| Molecular weight: | 408.470 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 47.59 % |
| Polar Surface area: | 104.96 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 18.1836 | -5.6403 | 9.98587 |
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 |
| C11 | CD1 | LEU- 15 | 3.93 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 15 | 4.04 | 0 | Hydrophobic |
| C12 | CB | LEU- 15 | 3.84 | 0 | Hydrophobic |
| N1 | O | LEU- 15 | 2.85 | 156.68 | H-Bond (Ligand Donor) |
| C22 | CG2 | VAL- 23 | 3.81 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 23 | 4.3 | 0 | Hydrophobic |
| O3 | NZ | LYS- 38 | 2.95 | 167.27 | H-Bond (Protein Donor) |
| N3 | O | GLU- 85 | 2.85 | 176.2 | H-Bond (Ligand Donor) |
| N2 | N | CYS- 87 | 2.99 | 165 | H-Bond (Protein Donor) |
| C23 | CG | GLU- 91 | 4.45 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 137 | 4.09 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 137 | 4.38 | 0 | Hydrophobic |
| C22 | CB | ASP- 148 | 4.33 | 0 | Hydrophobic |
