sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.200 | 8.200 | 8.200 | 0.000 | 8.200 | 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: | 48.685 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.954 | 506.250 |
| % Hydrophobic | % Polar |
|---|---|
| 46.67 | 53.33 |
| According to VolSite | |
| HET Code: | 5HK |
|---|---|
| Formula: | C24H22N4O5 |
| Molecular weight: | 446.455 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.6 % |
| Polar Surface area: | 116.49 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 17.163 | -5.80076 | 10.3867 |
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 |
| C22 | CD2 | LEU- 15 | 4.36 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 15 | 4.16 | 0 | Hydrophobic |
| C23 | CB | LEU- 15 | 4.19 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 15 | 3.91 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 23 | 3.55 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 23 | 3.79 | 0 | Hydrophobic |
| C10 | CB | ALA- 36 | 3.81 | 0 | Hydrophobic |
| C6 | CD | LYS- 38 | 4.18 | 0 | Hydrophobic |
| C7 | CD | LYS- 38 | 3.57 | 0 | Hydrophobic |
| O3 | NZ | LYS- 38 | 3.12 | 167.03 | H-Bond (Protein Donor) |
| O2 | NZ | LYS- 38 | 2.7 | 0 | Ionic (Protein Cationic) |
| C7 | CD1 | LEU- 84 | 3.99 | 0 | Hydrophobic |
| N2 | O | CYS- 87 | 2.69 | 139.05 | H-Bond (Ligand Donor) |
| O4 | N | CYS- 87 | 2.75 | 161.74 | H-Bond (Protein Donor) |
| C21 | CG | GLU- 91 | 4.41 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 137 | 3.43 | 0 | Hydrophobic |
| C6 | CB | ASP- 148 | 4.27 | 0 | Hydrophobic |
| C7 | CB | ASP- 148 | 3.86 | 0 | Hydrophobic |
