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
2005-05-09
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 5.890 | 5.890 | 5.890 | 0.000 | 5.890 | 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: | 51.064 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.421 | 546.750 |
| % Hydrophobic | % Polar |
|---|---|
| 56.79 | 43.21 |
| According to VolSite | |
| HET Code: | DFZ |
|---|---|
| Formula: | C20H18N4O |
| Molecular weight: | 330.383 g/mol |
| DrugBank ID: | DB07655 |
| Buried Surface Area: | 52.76 % |
| Polar Surface area: | 73.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 3.25412 | -4.99616 | 18.8128 |
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 | CG | LEU- 15 | 3.95 | 0 | Hydrophobic |
| C12 | CB | LEU- 15 | 3.76 | 0 | Hydrophobic |
| C17 | CB | LEU- 15 | 3.93 | 0 | Hydrophobic |
| C22 | CG2 | VAL- 23 | 3.6 | 0 | Hydrophobic |
| C17 | CB | VAL- 23 | 3.6 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 23 | 4.24 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 84 | 4.49 | 0 | Hydrophobic |
| N1 | N | CYS- 87 | 3.27 | 137.06 | H-Bond (Protein Donor) |
| N90 | O | CYS- 87 | 3.07 | 143.78 | H-Bond (Ligand Donor) |
| C19 | CG | GLU- 91 | 4.3 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 137 | 4.22 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 137 | 3.66 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 137 | 3.98 | 0 | Hydrophobic |
| C23 | CB | SER- 147 | 3.7 | 0 | Hydrophobic |
