sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 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 | 96 % |
| I | 4 % |
| B-Factor: | 36.993 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.092 | 617.625 |
| % Hydrophobic | % Polar |
|---|---|
| 51.91 | 48.09 |
| According to VolSite | |
| HET Code: | H52 |
|---|---|
| Formula: | C16H22N3O2S |
| Molecular weight: | 320.430 g/mol |
| DrugBank ID: | DB07876 |
| Buried Surface Area: | 66.47 % |
| 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 |
|---|---|---|
| 8.21359 | 9.46755 | 3.45532 |
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 | 3.94 | 0 | Hydrophobic |
| C27 | CG2 | VAL- 57 | 3.86 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 57 | 4.22 | 0 | Hydrophobic |
| C10 | CB | ALA- 70 | 4.14 | 0 | Hydrophobic |
| C9 | CB | ALA- 70 | 3.53 | 0 | Hydrophobic |
| C7 | CE | MET- 120 | 3.74 | 0 | Hydrophobic |
| N2 | N | MET- 123 | 2.99 | 162.64 | H-Bond (Protein Donor) |
| C2M | CD2 | LEU- 173 | 4.41 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 173 | 3.33 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 173 | 3.33 | 0 | Hydrophobic |
| C2M | CB | ALA- 183 | 3.84 | 0 | Hydrophobic |
| C7 | CB | ALA- 183 | 4.04 | 0 | Hydrophobic |
| C2M | CB | ASP- 184 | 4.44 | 0 | Hydrophobic |
| CM | CZ | PHE- 327 | 3.31 | 0 | Hydrophobic |
