sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
1995-10-11
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 11.402 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.923 | 546.750 |
| % Hydrophobic | % Polar |
|---|---|
| 49.38 | 50.62 |
| According to VolSite | |
| HET Code: | CKI |
|---|---|
| Formula: | C11H13ClN3O2S |
| Molecular weight: | 286.758 g/mol |
| DrugBank ID: | DB03693 |
| Buried Surface Area: | 60.1 % |
| Polar Surface area: | 95.07 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -25.06 | 51.2142 | 49.2262 |
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 |
| C9 | CG2 | ILE- 26 | 4.48 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 26 | 3.36 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 26 | 3.73 | 0 | Hydrophobic |
| C4 | CB | ALA- 39 | 4.02 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 85 | 4.34 | 0 | Hydrophobic |
| CL5 | CD1 | ILE- 85 | 3.86 | 0 | Hydrophobic |
| N2 | N | LEU- 88 | 3.34 | 147.94 | H-Bond (Protein Donor) |
| N2' | OD2 | ASP- 94 | 3.74 | 0 | Ionic (Ligand Cationic) |
| C1' | CD1 | LEU- 138 | 3.75 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 138 | 4.13 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 138 | 3.72 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 153 | 4.4 | 0 | Hydrophobic |
| CL5 | CB | VAL- 153 | 3.58 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 153 | 4.13 | 0 | Hydrophobic |
