sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.700 | 7.700 | 7.700 | 0.000 | 7.700 | 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: | 27.133 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.077 | 772.875 |
| % Hydrophobic | % Polar |
|---|---|
| 47.60 | 52.40 |
| According to VolSite | |
| HET Code: | A58 |
|---|---|
| Formula: | C25H27N3O2 |
| Molecular weight: | 401.501 g/mol |
| DrugBank ID: | DB07320 |
| Buried Surface Area: | 50.31 % |
| Polar Surface area: | 85.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 17.8744 | -5.27013 | 9.8638 |
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 |
| C2 | CD2 | LEU- 15 | 4.2 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 15 | 3.94 | 0 | Hydrophobic |
| C16 | CB | LEU- 15 | 3.95 | 0 | Hydrophobic |
| C12 | CB | LEU- 15 | 3.98 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 15 | 4.13 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 23 | 4.02 | 0 | Hydrophobic |
| C27 | CG1 | VAL- 23 | 4.02 | 0 | Hydrophobic |
| C23 | CB | ALA- 36 | 4.08 | 0 | Hydrophobic |
| O29 | NZ | LYS- 38 | 2.94 | 168.1 | H-Bond (Protein Donor) |
| O29 | NZ | LYS- 38 | 2.94 | 0 | Ionic (Protein Cationic) |
| C24 | CG1 | VAL- 68 | 4.03 | 0 | Hydrophobic |
| C23 | CB | LEU- 84 | 4.21 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 84 | 3.89 | 0 | Hydrophobic |
| N20 | O | GLU- 85 | 2.92 | 160.53 | H-Bond (Ligand Donor) |
| N21 | N | CYS- 87 | 2.98 | 175.34 | H-Bond (Protein Donor) |
| C16 | CD2 | LEU- 137 | 4.17 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 137 | 3.44 | 0 | Hydrophobic |
| C25 | CB | SER- 147 | 4.41 | 0 | Hydrophobic |
| O30 | O | HOH- 571 | 2.74 | 172.81 | H-Bond (Protein Donor) |
