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
2007-01-12
| 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 | 89 % |
| I | 11 % |
| B-Factor: | 30.394 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.210 | 823.500 |
| % Hydrophobic | % Polar |
|---|---|
| 52.87 | 47.13 |
| According to VolSite | |
| HET Code: | L20 |
|---|---|
| Formula: | C24H24N5O |
| Molecular weight: | 398.480 g/mol |
| DrugBank ID: | DB08073 |
| Buried Surface Area: | 63.5 % |
| Polar Surface area: | 94.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 10.0055 | 10.2234 | 1.35313 |
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 |
| C1 | CD1 | LEU- 49 | 3.73 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 57 | 3.9 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 57 | 4.05 | 0 | Hydrophobic |
| C36 | CG2 | VAL- 57 | 4.04 | 0 | Hydrophobic |
| C33 | CG2 | VAL- 57 | 3.46 | 0 | Hydrophobic |
| C1 | CB | ALA- 70 | 4.3 | 0 | Hydrophobic |
| C6 | CB | ALA- 70 | 3.56 | 0 | Hydrophobic |
| N14 | NZ | LYS- 72 | 2.89 | 150.17 | H-Bond (Protein Donor) |
| C32 | CD | LYS- 72 | 3.83 | 0 | Hydrophobic |
| C31 | CD2 | LEU- 74 | 4.46 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 104 | 3.96 | 0 | Hydrophobic |
| C8 | CE | MET- 120 | 3.84 | 0 | Hydrophobic |
| C7 | CB | MET- 120 | 3.56 | 0 | Hydrophobic |
| N4 | O | GLU- 121 | 2.69 | 152.8 | H-Bond (Ligand Donor) |
| C1 | CD1 | TYR- 122 | 4.17 | 0 | Hydrophobic |
| N3 | N | VAL- 123 | 3.14 | 154.89 | H-Bond (Protein Donor) |
| N21 | OD1 | ASN- 171 | 2.61 | 177.96 | H-Bond (Ligand Donor) |
| C1 | CD1 | LEU- 173 | 3.82 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 173 | 3.58 | 0 | Hydrophobic |
| C7 | CG2 | THR- 183 | 3.69 | 0 | Hydrophobic |
| C12 | CB | THR- 183 | 3.6 | 0 | Hydrophobic |
| C16 | CB | ASP- 184 | 3.81 | 0 | Hydrophobic |
| N21 | OD2 | ASP- 184 | 2.8 | 146.63 | H-Bond (Ligand Donor) |
| N21 | OD2 | ASP- 184 | 2.8 | 0 | Ionic (Ligand Cationic) |
| C1 | CZ | PHE- 327 | 3.48 | 0 | Hydrophobic |
