sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2007-03-19
| 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: | 23.692 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.241 | 847.125 |
| % Hydrophobic | % Polar |
|---|---|
| 52.19 | 47.81 |
| According to VolSite | |
| HET Code: | L15 |
|---|---|
| Formula: | C12H16N3 |
| Molecular weight: | 202.276 g/mol |
| DrugBank ID: | DB08070 |
| Buried Surface Area: | 71.14 % |
| Polar Surface area: | 56.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 6.84773 | 9.62967 | 3.3936 |
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 | 3.99 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 57 | 3.87 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 57 | 3.84 | 0 | Hydrophobic |
| C1 | CB | ALA- 70 | 3.88 | 0 | Hydrophobic |
| C1 | CG2 | THR- 104 | 3.92 | 0 | Hydrophobic |
| C1 | CB | MET- 120 | 4 | 0 | Hydrophobic |
| N3 | O | GLU- 121 | 2.71 | 161.34 | H-Bond (Ligand Donor) |
| N4 | N | ALA- 123 | 2.72 | 155.44 | H-Bond (Protein Donor) |
| N13 | O | GLU- 170 | 3.23 | 159.75 | H-Bond (Ligand Donor) |
| C8 | CE | MET- 173 | 3.82 | 0 | Hydrophobic |
| C9 | SD | MET- 173 | 4.36 | 0 | Hydrophobic |
| C7 | SD | MET- 173 | 3.96 | 0 | Hydrophobic |
| C1 | CB | THR- 183 | 4.4 | 0 | Hydrophobic |
| C15 | CG2 | THR- 183 | 3.83 | 0 | Hydrophobic |
