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
2008-07-02
| 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 | 100 % |
| B-Factor: | 25.634 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.446 | 671.625 |
| % Hydrophobic | % Polar |
|---|---|
| 47.74 | 52.26 |
| According to VolSite | |
| HET Code: | LL1 |
|---|---|
| Formula: | C12H9N3 |
| Molecular weight: | 195.220 g/mol |
| DrugBank ID: | DB08113 |
| Buried Surface Area: | 77.09 % |
| Polar Surface area: | 41.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 7.03913 | 10.3551 | 3.448 |
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 |
| C19 | CD1 | LEU- 49 | 4.36 | 0 | Hydrophobic |
| C5 | CB | LEU- 49 | 4.06 | 0 | Hydrophobic |
| C6 | CB | VAL- 57 | 4.07 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 57 | 3.84 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 57 | 3.81 | 0 | Hydrophobic |
| C15 | CB | ALA- 70 | 3.41 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 104 | 4.19 | 0 | Hydrophobic |
| C15 | CE | MET- 120 | 3.9 | 0 | Hydrophobic |
| N17 | N | VAL- 123 | 2.84 | 166.46 | H-Bond (Protein Donor) |
| C14 | CD1 | LEU- 173 | 3.54 | 0 | Hydrophobic |
| C3 | CG2 | THR- 183 | 4.43 | 0 | Hydrophobic |
| N12 | OG1 | THR- 183 | 2.76 | 163.08 | H-Bond (Protein Donor) |
| N11 | OD1 | ASP- 184 | 2.7 | 170.79 | H-Bond (Ligand Donor) |
