sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2007-01-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.100 | 8.100 | 8.100 | 0.000 | 8.100 | 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: | 43.139 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.145 | 469.125 |
| % Hydrophobic | % Polar |
|---|---|
| 51.08 | 48.92 |
| According to VolSite | |
| HET Code: | A25 |
|---|---|
| Formula: | C16H17ClN4O3 |
| Molecular weight: | 348.784 g/mol |
| DrugBank ID: | DB07311 |
| Buried Surface Area: | 67.47 % |
| Polar Surface area: | 85.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -4.23542 | 9.24346 | -17.9395 |
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 |
| C4 | CD1 | LEU- 15 | 3.87 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 15 | 4.04 | 0 | Hydrophobic |
| C1 | CB | LEU- 15 | 3.89 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 23 | 4.48 | 0 | Hydrophobic |
| N12 | O | GLU- 85 | 2.98 | 160.25 | H-Bond (Ligand Donor) |
| CL7 | CE1 | TYR- 86 | 4.34 | 0 | Hydrophobic |
| O13 | N | CYS- 87 | 2.9 | 177.31 | H-Bond (Protein Donor) |
| C1 | CG | GLU- 91 | 4.47 | 0 | Hydrophobic |
| C9 | CG | GLU- 91 | 4.07 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 137 | 4.24 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 137 | 4.28 | 0 | Hydrophobic |
| C22 | CD2 | LEU- 137 | 4.49 | 0 | Hydrophobic |
| C21 | CB | ASP- 148 | 4.12 | 0 | Hydrophobic |
