sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2005-09-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.500 | 7.500 | 7.500 | 0.000 | 7.500 | 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: | 26.406 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.017 | 546.750 |
| % Hydrophobic | % Polar |
|---|---|
| 51.23 | 48.77 |
| According to VolSite | |
| HET Code: | 43A |
|---|---|
| Formula: | C20H16N2O3 |
| Molecular weight: | 332.353 g/mol |
| DrugBank ID: | DB07078 |
| Buried Surface Area: | 63.85 % |
| Polar Surface area: | 74.35 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 6.37464 | -3.04472 | 17.5396 |
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 | CB | ALA- 36 | 4.1 | 0 | Hydrophobic |
| C6 | CD | LYS- 38 | 3.44 | 0 | Hydrophobic |
| O7 | OE1 | GLU- 55 | 2.72 | 156.25 | H-Bond (Ligand Donor) |
| O7 | ND2 | ASN- 59 | 3.45 | 171.06 | H-Bond (Protein Donor) |
| C3 | CB | VAL- 68 | 4.41 | 0 | Hydrophobic |
| C9 | CB | VAL- 68 | 3.75 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 68 | 4.06 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 84 | 3.46 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 84 | 4.24 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 84 | 3.5 | 0 | Hydrophobic |
| N16 | O | GLU- 85 | 3.24 | 173.56 | H-Bond (Ligand Donor) |
| O19 | N | CYS- 87 | 3.02 | 168.59 | H-Bond (Protein Donor) |
| C11 | CD1 | LEU- 137 | 4.05 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 137 | 3.52 | 0 | Hydrophobic |
| C3 | CB | SER- 147 | 4.45 | 0 | Hydrophobic |
| O7 | N | PHE- 149 | 3.3 | 156.13 | H-Bond (Protein Donor) |
| C9 | CD1 | PHE- 149 | 3.74 | 0 | Hydrophobic |
