sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2006-04-10
| 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 |
|---|---|
| A | 97 % |
| I | 3 % |
| B-Factor: | 36.238 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.625 | 648.000 |
| % Hydrophobic | % Polar |
|---|---|
| 43.75 | 56.25 |
| According to VolSite | |
| HET Code: | H52 |
|---|---|
| Formula: | C16H22N3O2S |
| Molecular weight: | 320.430 g/mol |
| DrugBank ID: | DB07876 |
| Buried Surface Area: | 68.53 % |
| 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 |
|---|---|---|
| 8.10805 | 9.55141 | 3.3945 |
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 |
| CM | CD1 | ILE- 49 | 3.89 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 57 | 4.41 | 0 | Hydrophobic |
| C27 | CG2 | VAL- 57 | 4.07 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 57 | 4.1 | 0 | Hydrophobic |
| C10 | CB | ALA- 70 | 4.35 | 0 | Hydrophobic |
| C9 | CB | ALA- 70 | 3.75 | 0 | Hydrophobic |
| C8 | SD | MET- 120 | 4.05 | 0 | Hydrophobic |
| C7 | CE | MET- 120 | 3.93 | 0 | Hydrophobic |
| N2 | N | VAL- 123 | 3.31 | 158.23 | H-Bond (Protein Donor) |
| C4 | CD1 | LEU- 173 | 3.6 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 173 | 3.39 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 173 | 3.44 | 0 | Hydrophobic |
| C2M | CB | ALA- 183 | 3.25 | 0 | Hydrophobic |
| C7 | CB | ALA- 183 | 3.6 | 0 | Hydrophobic |
| C2M | CB | ASP- 184 | 4.26 | 0 | Hydrophobic |
| CM | CZ | PHE- 327 | 3.41 | 0 | Hydrophobic |
