sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.980 Å
X-ray
2008-02-08
| 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: | 19.430 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 0.856 | 803.250 |
| % Hydrophobic | % Polar |
|---|---|
| 45.38 | 54.62 |
| According to VolSite | |
| HET Code: | M04 |
|---|---|
| Formula: | C19H23ClN5 |
| Molecular weight: | 356.872 g/mol |
| DrugBank ID: | DB08149 |
| Buried Surface Area: | 75.47 % |
| Polar Surface area: | 72.45 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 8.4896 | 10.1846 | 2.44688 |
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 |
| C8 | CB | LEU- 49 | 4.29 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 57 | 4.28 | 0 | Hydrophobic |
| C7 | CB | VAL- 57 | 4.08 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 57 | 4.15 | 0 | Hydrophobic |
| C24 | CG1 | VAL- 57 | 4.37 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 57 | 3.61 | 0 | Hydrophobic |
| C24 | CB | ALA- 70 | 3.78 | 0 | Hydrophobic |
| CL1 | CD | LYS- 72 | 3.72 | 0 | Hydrophobic |
| C12 | CD | LYS- 72 | 3.85 | 0 | Hydrophobic |
| CL1 | CD2 | LEU- 74 | 3.32 | 0 | Hydrophobic |
| N21 | O | GLU- 121 | 2.73 | 162.24 | H-Bond (Ligand Donor) |
| N19 | N | ALA- 123 | 3.05 | 173.51 | H-Bond (Protein Donor) |
| N6 | O | GLU- 170 | 2.8 | 134.1 | H-Bond (Ligand Donor) |
| C2 | SD | MET- 173 | 4.21 | 0 | Hydrophobic |
| C8 | CE | MET- 173 | 4.08 | 0 | Hydrophobic |
| C24 | CG | MET- 173 | 4.3 | 0 | Hydrophobic |
| C2 | CB | THR- 183 | 4.08 | 0 | Hydrophobic |
| C24 | CG2 | THR- 183 | 4.34 | 0 | Hydrophobic |
| N6 | OD2 | ASP- 184 | 2.89 | 135.81 | H-Bond (Ligand Donor) |
| N6 | OD1 | ASP- 184 | 3.15 | 149.1 | H-Bond (Ligand Donor) |
| N6 | OD2 | ASP- 184 | 2.89 | 0 | Ionic (Ligand Cationic) |
| N6 | OD1 | ASP- 184 | 3.15 | 0 | Ionic (Ligand Cationic) |
| C8 | CE1 | PHE- 327 | 4.47 | 0 | Hydrophobic |
