sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
1996-07-24
| Name: | cAMP-dependent protein kinase catalytic subunit alpha |
|---|---|
| ID: | KAPCA_BOVIN |
| AC: | P00517 |
| Organism: | Bos taurus |
| Reign: | Eukaryota |
| TaxID: | 9913 |
| EC Number: | 2.7.11.11 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| E | 97 % |
| I | 3 % |
| B-Factor: | 25.965 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.140 | 776.250 |
| % Hydrophobic | % Polar |
|---|---|
| 51.74 | 48.26 |
| According to VolSite | |
| HET Code: | IQP |
|---|---|
| Formula: | C14H18N3O2S |
| Molecular weight: | 292.377 g/mol |
| DrugBank ID: | DB07996 |
| Buried Surface Area: | 66.55 % |
| Polar Surface area: | 75.25 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 7.48345 | 9.45075 | 3.5855 |
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 | CD1 | LEU- 49 | 4.12 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 57 | 3.88 | 0 | Hydrophobic |
| C2' | CG2 | VAL- 57 | 4.44 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 57 | 3.87 | 0 | Hydrophobic |
| C5 | CB | ALA- 70 | 3.46 | 0 | Hydrophobic |
| C10 | CB | ALA- 70 | 4.11 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 104 | 4.38 | 0 | Hydrophobic |
| C3 | CE | MET- 120 | 3.92 | 0 | Hydrophobic |
| C4 | SD | MET- 120 | 4.03 | 0 | Hydrophobic |
| N7 | N | VAL- 123 | 2.96 | 174.79 | H-Bond (Protein Donor) |
| C6' | CD2 | LEU- 173 | 4.19 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 173 | 3.49 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 173 | 3.54 | 0 | Hydrophobic |
| C2 | CB | THR- 183 | 4.29 | 0 | Hydrophobic |
| C3 | CG2 | THR- 183 | 3.88 | 0 | Hydrophobic |
