sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2012-06-28
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.000 | 8.000 | 8.000 | 0.000 | 8.000 | 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: | 42.609 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.005 | 438.750 |
| % Hydrophobic | % Polar |
|---|---|
| 52.31 | 47.69 |
| According to VolSite | |
| HET Code: | 7HK |
|---|---|
| Formula: | C21H18N4O3 |
| Molecular weight: | 374.393 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.84 % |
| Polar Surface area: | 92.35 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 17.4483 | -5.15436 | 9.84743 |
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 |
| C21 | CG | GLN- 13 | 3.67 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 15 | 3.51 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 15 | 3.81 | 0 | Hydrophobic |
| C7 | CB | LEU- 15 | 4.23 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 15 | 3.96 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 23 | 3.48 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 23 | 3.61 | 0 | Hydrophobic |
| C16 | CB | ALA- 36 | 4.03 | 0 | Hydrophobic |
| N3 | NZ | LYS- 38 | 2.83 | 164.83 | H-Bond (Protein Donor) |
| O2 | N | CYS- 87 | 3.04 | 152.41 | H-Bond (Protein Donor) |
| N4 | O | CYS- 87 | 2.75 | 164.89 | H-Bond (Ligand Donor) |
| C8 | CD2 | LEU- 137 | 4.22 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 137 | 3.52 | 0 | Hydrophobic |
| C11 | CB | ASP- 148 | 4.31 | 0 | Hydrophobic |
