sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.900 | 8.900 | 8.900 | 0.000 | 8.900 | 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: | 32.861 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.155 | 499.500 |
| % Hydrophobic | % Polar |
|---|---|
| 52.03 | 47.97 |
| According to VolSite | |
| HET Code: | H3K |
|---|---|
| Formula: | C17H17BrN6O2 |
| Molecular weight: | 417.260 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.89 % |
| Polar Surface area: | 114.17 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 16.6774 | -4.93142 | 10.955 |
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 |
| C10 | CD1 | LEU- 15 | 4.07 | 0 | Hydrophobic |
| C4 | CB | LEU- 15 | 3.97 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 15 | 4.1 | 0 | Hydrophobic |
| C7 | CB | LEU- 15 | 3.88 | 0 | Hydrophobic |
| C4 | CB | VAL- 23 | 4.04 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 23 | 3.68 | 0 | Hydrophobic |
| N6 | NZ | LYS- 38 | 3.06 | 148.98 | H-Bond (Protein Donor) |
| N3 | O | GLU- 85 | 2.94 | 171.12 | H-Bond (Ligand Donor) |
| BR | CE1 | TYR- 86 | 4.03 | 0 | Hydrophobic |
| O2 | N | CYS- 87 | 2.87 | 170.12 | H-Bond (Protein Donor) |
| C5 | CG | GLU- 91 | 4 | 0 | Hydrophobic |
| O1 | OE2 | GLU- 91 | 2.67 | 160.79 | H-Bond (Ligand Donor) |
| C5 | CD2 | LEU- 137 | 3.66 | 0 | Hydrophobic |
