sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2006-03-16
| 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: | 35.954 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.009 | 604.125 |
| % Hydrophobic | % Polar |
|---|---|
| 51.40 | 48.60 |
| According to VolSite | |
| HET Code: | 12C |
|---|---|
| Formula: | C23H23ClN5O |
| Molecular weight: | 420.915 g/mol |
| DrugBank ID: | DB06852 |
| Buried Surface Area: | 71.39 % |
| Polar Surface area: | 74.25 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 7 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 2.44213 | -2.1873 | 46.2173 |
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 |
| C13 | CD1 | LEU- 15 | 4.36 | 0 | Hydrophobic |
| C14 | CB | LEU- 15 | 4.27 | 0 | Hydrophobic |
| C22 | CB | LEU- 15 | 4.47 | 0 | Hydrophobic |
| N5 | OE1 | GLU- 17 | 3.65 | 0 | Ionic (Ligand Cationic) |
| C22 | CB | GLU- 17 | 3.6 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 23 | 4.25 | 0 | Hydrophobic |
| CL | CG2 | VAL- 23 | 4.45 | 0 | Hydrophobic |
| C23 | CG2 | VAL- 23 | 4.16 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 23 | 3.89 | 0 | Hydrophobic |
| C6 | CB | ALA- 36 | 3.54 | 0 | Hydrophobic |
| CL | CD | LYS- 38 | 3.96 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 68 | 3.39 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 84 | 3.92 | 0 | Hydrophobic |
| C5 | CB | LEU- 84 | 3.48 | 0 | Hydrophobic |
| N1 | O | GLU- 85 | 2.9 | 160.26 | H-Bond (Ligand Donor) |
| O1 | N | CYS- 87 | 2.86 | 152.78 | H-Bond (Protein Donor) |
| N4 | O | CYS- 87 | 3.11 | 120.4 | H-Bond (Ligand Donor) |
| N5 | OE2 | GLU- 91 | 2.71 | 150.62 | H-Bond (Ligand Donor) |
| N5 | OE2 | GLU- 91 | 2.71 | 0 | Ionic (Ligand Cationic) |
| C11 | CD2 | LEU- 137 | 4.39 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 137 | 3.75 | 0 | Hydrophobic |
| C4 | CB | SER- 147 | 4.09 | 0 | Hydrophobic |
| CL | CB | ASP- 148 | 3.38 | 0 | Hydrophobic |
