sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2006-03-15
| Name: | Casein kinase I isoform gamma-3 |
|---|---|
| ID: | KC1G3_HUMAN |
| AC: | Q9Y6M4 |
| 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: | 25.681 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.153 | 499.500 |
| % Hydrophobic | % Polar |
|---|---|
| 55.41 | 44.59 |
| According to VolSite | |
| HET Code: | DKI |
|---|---|
| Formula: | C15H13F2N7O2S2 |
| Molecular weight: | 425.436 g/mol |
| DrugBank ID: | DB07664 |
| Buried Surface Area: | 62.99 % |
| Polar Surface area: | 181.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 7.89786 | 32.0028 | 25.7877 |
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 |
| CAL | CD1 | ILE- 49 | 4.18 | 0 | Hydrophobic |
| CAN | CG1 | ILE- 49 | 4.31 | 0 | Hydrophobic |
| FAG | CZ | PHE- 54 | 3.6 | 0 | Hydrophobic |
| FAG | CD1 | LEU- 57 | 3.2 | 0 | Hydrophobic |
| CAV | CD2 | LEU- 57 | 4.22 | 0 | Hydrophobic |
| CAL | CD2 | LEU- 57 | 3.77 | 0 | Hydrophobic |
| FAG | CG | LYS- 72 | 4.42 | 0 | Hydrophobic |
| NAA | O | GLU- 117 | 2.73 | 170 | H-Bond (Ligand Donor) |
| CAW | CD1 | LEU- 118 | 4.22 | 0 | Hydrophobic |
| NAO | N | LEU- 119 | 2.9 | 165.78 | H-Bond (Protein Donor) |
| NAR | O | LEU- 119 | 2.8 | 165.75 | H-Bond (Ligand Donor) |
| FAF | CD2 | LEU- 169 | 3.4 | 0 | Hydrophobic |
| FAF | CB | ILE- 184 | 4.28 | 0 | Hydrophobic |
| CAU | CG2 | ILE- 184 | 3.67 | 0 | Hydrophobic |
| CAI | CB | ASP- 185 | 4.31 | 0 | Hydrophobic |
| CAM | CG | PRO- 333 | 4.05 | 0 | Hydrophobic |
