sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2007-05-01
| 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 | 94 % |
| B | 6 % |
| B-Factor: | 17.654 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.405 | 793.125 |
| % Hydrophobic | % Polar |
|---|---|
| 51.49 | 48.51 |
| According to VolSite | |
| HET Code: | SS3 |
|---|---|
| Formula: | C22H23N4O |
| Molecular weight: | 359.444 g/mol |
| DrugBank ID: | DB08568 |
| Buried Surface Area: | 73.39 % |
| Polar Surface area: | 78.44 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: | 6 |
| X | Y | Z |
|---|---|---|
| 21.1897 | 7.89156 | 36.5172 |
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 |
| C9 | CD1 | LEU- 49 | 3.8 | 0 | Hydrophobic |
| C15 | CB | LEU- 49 | 3.83 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 57 | 3.99 | 0 | Hydrophobic |
| C14 | CB | VAL- 57 | 3.78 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 57 | 3.9 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 57 | 3.9 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 57 | 3.96 | 0 | Hydrophobic |
| C9 | CB | ALA- 70 | 4.41 | 0 | Hydrophobic |
| C4 | CB | ALA- 70 | 3.54 | 0 | Hydrophobic |
| N3 | NZ | LYS- 72 | 3.16 | 145.7 | H-Bond (Protein Donor) |
| C6 | CG2 | VAL- 104 | 4.09 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 104 | 3.79 | 0 | Hydrophobic |
| C5 | CB | MET- 120 | 3.83 | 0 | Hydrophobic |
| C6 | CE | MET- 120 | 3.54 | 0 | Hydrophobic |
| N5 | O | GLU- 121 | 2.58 | 170.95 | H-Bond (Ligand Donor) |
| C9 | CD1 | TYR- 122 | 4.13 | 0 | Hydrophobic |
| N1 | N | VAL- 123 | 2.95 | 155.41 | H-Bond (Protein Donor) |
| C4 | CG2 | VAL- 123 | 4.14 | 0 | Hydrophobic |
| C26 | CG | GLU- 127 | 3.57 | 0 | Hydrophobic |
| N4 | OD1 | ASN- 171 | 3.26 | 152.13 | H-Bond (Ligand Donor) |
| C9 | CD1 | LEU- 173 | 3.56 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 173 | 3.26 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 173 | 3.53 | 0 | Hydrophobic |
| C5 | CG2 | THR- 183 | 3.84 | 0 | Hydrophobic |
| C20 | CB | THR- 183 | 3.57 | 0 | Hydrophobic |
| C22 | CB | ASP- 184 | 3.71 | 0 | Hydrophobic |
| C9 | CZ | PHE- 327 | 3.57 | 0 | Hydrophobic |
