sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.600 | 7.600 | 7.600 | 0.000 | 7.600 | 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: | 48.171 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.305 | 405.000 |
| % Hydrophobic | % Polar |
|---|---|
| 60.83 | 39.17 |
| According to VolSite | |
| HET Code: | H2K |
|---|---|
| Formula: | C16H16ClN6O2 |
| Molecular weight: | 359.790 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.93 % |
| Polar Surface area: | 116.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 16.1042 | -4.7158 | 10.8976 |
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 |
| CL | CD2 | LEU- 15 | 4.13 | 0 | Hydrophobic |
| C4 | CB | LEU- 15 | 3.88 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 15 | 3.73 | 0 | Hydrophobic |
| N6 | NZ | LYS- 38 | 3.08 | 146.49 | H-Bond (Protein Donor) |
| N3 | O | GLU- 85 | 3.04 | 170.51 | H-Bond (Ligand Donor) |
| CL | CE1 | TYR- 86 | 4.15 | 0 | Hydrophobic |
| O2 | N | CYS- 87 | 2.73 | 169.28 | H-Bond (Protein Donor) |
| C5 | CG | GLU- 91 | 4.05 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 137 | 4.39 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 137 | 4.09 | 0 | Hydrophobic |
| N1 | O | HOH- 474 | 3.08 | 127.35 | H-Bond (Ligand Donor) |
