sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.800 | 8.800 | 8.800 | 0.000 | 8.800 | 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: | 44.508 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.952 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 53.64 | 46.36 |
| According to VolSite | |
| HET Code: | HK3 |
|---|---|
| Formula: | C24H18N2O3 |
| Molecular weight: | 382.411 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.21 % |
| Polar Surface area: | 63.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 15.4606 | -4.09107 | 10.9224 |
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 |
| C17 | CB | LEU- 15 | 3.91 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 15 | 3.84 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 23 | 4.18 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 23 | 3.79 | 0 | Hydrophobic |
| C10 | CB | ALA- 36 | 3.91 | 0 | Hydrophobic |
| C2 | CD | LYS- 38 | 3.64 | 0 | Hydrophobic |
| O1 | OE2 | GLU- 55 | 2.63 | 157.83 | H-Bond (Ligand Donor) |
| C1 | CG | GLU- 55 | 4.44 | 0 | Hydrophobic |
| O1 | ND2 | ASN- 59 | 2.67 | 134.48 | H-Bond (Protein Donor) |
| C5 | CG1 | VAL- 68 | 4.46 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 68 | 3.44 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 84 | 4.41 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 84 | 3.67 | 0 | Hydrophobic |
| C8 | CB | LEU- 84 | 3.84 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 84 | 3.86 | 0 | Hydrophobic |
| N1 | O | GLU- 85 | 3.04 | 173.31 | H-Bond (Ligand Donor) |
| C22 | CZ | TYR- 86 | 4.41 | 0 | Hydrophobic |
| N2 | N | CYS- 87 | 2.91 | 162.45 | H-Bond (Protein Donor) |
| C18 | CG | GLU- 91 | 4.14 | 0 | Hydrophobic |
| C20 | CG | GLU- 91 | 4.49 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 137 | 4.35 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 137 | 3.57 | 0 | Hydrophobic |
| C7 | CB | SER- 147 | 4.09 | 0 | Hydrophobic |
| C3 | CB | ASP- 148 | 4.27 | 0 | Hydrophobic |
| O1 | N | PHE- 149 | 3.28 | 150.38 | H-Bond (Protein Donor) |
