sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2000-02-18
| Name: | Casein kinase I homolog 1 |
|---|---|
| ID: | CKI1_SCHPO |
| AC: | P40233 |
| Organism: | Schizosaccharomyces pombe |
| Reign: | Eukaryota |
| TaxID: | 284812 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 23.141 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.153 | 675.000 |
| % Hydrophobic | % Polar |
|---|---|
| 46.50 | 53.50 |
| According to VolSite | |
| HET Code: | IC1 |
|---|---|
| Formula: | C18H17NO4 |
| Molecular weight: | 311.332 g/mol |
| DrugBank ID: | DB03083 |
| Buried Surface Area: | 64.57 % |
| Polar Surface area: | 56.79 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -20.4537 | 77.1119 | 11.4923 |
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 |
| C7 | CD1 | ILE- 18 | 3.85 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 18 | 3.43 | 0 | Hydrophobic |
| C4 | CG2 | ILE- 26 | 4.48 | 0 | Hydrophobic |
| C2' | CG1 | ILE- 26 | 3.75 | 0 | Hydrophobic |
| C3' | CD1 | ILE- 26 | 3.6 | 0 | Hydrophobic |
| C11 | CD | LYS- 41 | 3.6 | 0 | Hydrophobic |
| C11 | CZ | TYR- 59 | 4.29 | 0 | Hydrophobic |
| N1 | O | ASP- 86 | 3.45 | 146.47 | H-Bond (Ligand Donor) |
| C7 | CD1 | LEU- 87 | 3.86 | 0 | Hydrophobic |
| C6' | CD1 | LEU- 138 | 4.33 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 138 | 3.24 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 138 | 3.72 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 153 | 3.71 | 0 | Hydrophobic |
| C6' | CG2 | VAL- 153 | 3.27 | 0 | Hydrophobic |
| C4' | CB | ASP- 154 | 4.05 | 0 | Hydrophobic |
