sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2012-06-27
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 39.918 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.042 | 607.500 |
| % Hydrophobic | % Polar |
|---|---|
| 51.11 | 48.89 |
| According to VolSite | |
| HET Code: | HKC |
|---|---|
| Formula: | C19H15N6O2 |
| Molecular weight: | 359.361 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.65 % |
| Polar Surface area: | 99.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 16.4207 | -4.29741 | 10.255 |
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 |
| C16 | CD1 | LEU- 15 | 3.91 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 15 | 3.84 | 0 | Hydrophobic |
| C4 | CB | LEU- 15 | 3.76 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 23 | 3.85 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 23 | 3.68 | 0 | Hydrophobic |
| C15 | CB | ALA- 36 | 3.98 | 0 | Hydrophobic |
| N4 | NZ | LYS- 38 | 2.82 | 173.24 | H-Bond (Protein Donor) |
| DuAr | NZ | LYS- 38 | 3.87 | 110.02 | Pi/Cation |
| C14 | CG1 | VAL- 68 | 3.99 | 0 | Hydrophobic |
| C15 | CB | LEU- 84 | 4.35 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 84 | 3.87 | 0 | Hydrophobic |
| N2 | O | GLU- 85 | 2.94 | 168.85 | H-Bond (Ligand Donor) |
| C19 | CZ | TYR- 86 | 4.13 | 0 | Hydrophobic |
| N1 | N | CYS- 87 | 2.87 | 163.53 | H-Bond (Protein Donor) |
| C5 | CD2 | LEU- 137 | 4.36 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 137 | 3.37 | 0 | Hydrophobic |
| C14 | CB | SER- 147 | 4.3 | 0 | Hydrophobic |
| N5 | O | HOH- 500 | 2.65 | 179.94 | H-Bond (Protein Donor) |
