sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.940 Å
X-ray
2007-03-15
| 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: | 23.868 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.769 | 543.375 |
| % Hydrophobic | % Polar |
|---|---|
| 44.72 | 55.28 |
| According to VolSite | |
| HET Code: | GVJ |
|---|---|
| Formula: | C18H16N5 |
| Molecular weight: | 302.353 g/mol |
| DrugBank ID: | DB07855 |
| Buried Surface Area: | 69.48 % |
| Polar Surface area: | 82.1 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 8.24965 | 9.8313 | 3.0233 |
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 |
| C13 | CB | LEU- 49 | 4.18 | 0 | Hydrophobic |
| C14 | CB | VAL- 57 | 4.36 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 57 | 3.48 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 57 | 4.05 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 57 | 3.83 | 0 | Hydrophobic |
| N20 | O | GLU- 121 | 2.81 | 167.51 | H-Bond (Ligand Donor) |
| N18 | N | ALA- 123 | 3.02 | 177 | H-Bond (Protein Donor) |
| N1 | O | GLU- 170 | 2.86 | 147.13 | H-Bond (Ligand Donor) |
| C10 | CE | MET- 173 | 4.12 | 0 | Hydrophobic |
| C12 | SD | MET- 173 | 3.57 | 0 | Hydrophobic |
| C11 | CB | THR- 183 | 4.18 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 184 | 3.3 | 138.93 | H-Bond (Ligand Donor) |
| N1 | OD1 | ASP- 184 | 3.13 | 165.05 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 184 | 3.3 | 0 | Ionic (Ligand Cationic) |
| N1 | OD1 | ASP- 184 | 3.13 | 0 | Ionic (Ligand Cationic) |
