sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.100 | 7.100 | 7.100 | 0.000 | 7.100 | 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: | 37.606 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.179 | 442.125 |
| % Hydrophobic | % Polar |
|---|---|
| 62.60 | 37.40 |
| According to VolSite | |
| HET Code: | 1HK |
|---|---|
| Formula: | C19H18N2O2 |
| Molecular weight: | 306.358 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.2 % |
| Polar Surface area: | 58.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 13.4414 | -3.69274 | 11.4541 |
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 |
| C12 | CB | LEU- 15 | 3.87 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 15 | 3.87 | 0 | Hydrophobic |
| C13 | CB | LEU- 15 | 3.97 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 23 | 4.06 | 0 | Hydrophobic |
| C2 | CD | LYS- 38 | 3.89 | 0 | Hydrophobic |
| O1 | OE2 | GLU- 55 | 2.52 | 155.99 | H-Bond (Ligand Donor) |
| O1 | ND2 | ASN- 59 | 3.2 | 156.6 | H-Bond (Protein Donor) |
| C19 | CB | VAL- 68 | 3.5 | 0 | Hydrophobic |
| C17 | CG1 | VAL- 68 | 4.03 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 84 | 3.8 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 84 | 3.59 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 84 | 3.65 | 0 | Hydrophobic |
| N1 | O | GLU- 85 | 2.65 | 162.08 | H-Bond (Ligand Donor) |
| N2 | N | CYS- 87 | 3.11 | 153.03 | H-Bond (Protein Donor) |
| C13 | CG | GLU- 91 | 4.4 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 137 | 4.35 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 137 | 3.76 | 0 | Hydrophobic |
| C17 | CB | SER- 147 | 3.94 | 0 | Hydrophobic |
| C2 | CB | ASP- 148 | 4.29 | 0 | Hydrophobic |
| O1 | N | PHE- 149 | 3.11 | 177.13 | H-Bond (Protein Donor) |
| C19 | CD1 | PHE- 149 | 3.76 | 0 | Hydrophobic |
