sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2007-01-26
| 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: | 34.302 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.834 | 401.625 |
| % Hydrophobic | % Polar |
|---|---|
| 55.46 | 44.54 |
| According to VolSite | |
| HET Code: | 77A |
|---|---|
| Formula: | C17H23ClN5O3 |
| Molecular weight: | 380.849 g/mol |
| DrugBank ID: | DB07228 |
| Buried Surface Area: | 66.56 % |
| Polar Surface area: | 89.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -4.01142 | 8.48565 | -17.8883 |
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 |
| C3 | CD1 | LEU- 15 | 3.83 | 0 | Hydrophobic |
| C9 | CB | LEU- 15 | 4.17 | 0 | Hydrophobic |
| CL10 | CD2 | LEU- 15 | 4.35 | 0 | Hydrophobic |
| C6 | CB | LEU- 15 | 3.61 | 0 | Hydrophobic |
| C21 | CZ | TYR- 20 | 4.4 | 0 | Hydrophobic |
| C25 | CE2 | TYR- 20 | 3.63 | 0 | Hydrophobic |
| C9 | CB | VAL- 23 | 3.53 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 23 | 3.95 | 0 | Hydrophobic |
| C25 | CD | LYS- 38 | 4.14 | 0 | Hydrophobic |
| N13 | O | GLU- 85 | 3.11 | 165.32 | H-Bond (Ligand Donor) |
| O12 | N | CYS- 87 | 2.94 | 155.03 | H-Bond (Protein Donor) |
| N23 | OE2 | GLU- 91 | 3.38 | 146.57 | H-Bond (Ligand Donor) |
| N23 | OE2 | GLU- 91 | 3.38 | 0 | Ionic (Ligand Cationic) |
| N23 | OD1 | ASP- 148 | 3.67 | 0 | Ionic (Ligand Cationic) |
| N23 | OD2 | ASP- 148 | 3.91 | 0 | Ionic (Ligand Cationic) |
