sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2012-06-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.300 | 8.300 | 8.300 | 0.000 | 8.300 | 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: | 34.430 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.030 | 438.750 |
| % Hydrophobic | % Polar |
|---|---|
| 62.31 | 37.69 |
| According to VolSite | |
| HET Code: | HK4 |
|---|---|
| Formula: | C21H18N2O4 |
| Molecular weight: | 362.379 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.19 % |
| Polar Surface area: | 76.6 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 14.7066 | -3.91844 | 11.0777 |
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 |
| C18 | CD2 | LEU- 15 | 4 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 15 | 4.42 | 0 | Hydrophobic |
| C14 | CB | LEU- 15 | 3.89 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 15 | 3.74 | 0 | Hydrophobic |
| C15 | CB | LEU- 15 | 3.85 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 23 | 4.2 | 0 | Hydrophobic |
| C9 | CB | ALA- 36 | 4.12 | 0 | Hydrophobic |
| C2 | CD | LYS- 38 | 4.07 | 0 | Hydrophobic |
| O1 | OE2 | GLU- 55 | 2.54 | 159.04 | H-Bond (Ligand Donor) |
| O1 | ND2 | ASN- 59 | 3.35 | 154.5 | H-Bond (Protein Donor) |
| O2 | ND2 | ASN- 59 | 3.42 | 141.24 | H-Bond (Protein Donor) |
| C7 | CB | VAL- 68 | 3.8 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 68 | 3.89 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 68 | 4.16 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 84 | 3.93 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 84 | 4.08 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 84 | 3.69 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 84 | 3.54 | 0 | Hydrophobic |
| N1 | O | GLU- 85 | 2.78 | 158.66 | H-Bond (Ligand Donor) |
| C19 | CE1 | TYR- 86 | 4.06 | 0 | Hydrophobic |
| N2 | N | CYS- 87 | 3.01 | 163.5 | H-Bond (Protein Donor) |
| C17 | CG | GLU- 91 | 4.25 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 137 | 3.88 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 137 | 3.75 | 0 | Hydrophobic |
| C5 | CB | SER- 147 | 4.17 | 0 | Hydrophobic |
| C2 | CB | ASP- 148 | 4.48 | 0 | Hydrophobic |
| O1 | N | PHE- 149 | 2.94 | 170.24 | H-Bond (Protein Donor) |
| C7 | CD1 | PHE- 149 | 3.48 | 0 | Hydrophobic |
