sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
1996-07-24
| 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 |
|---|---|
| E | 97 % |
| I | 3 % |
| B-Factor: | 22.166 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.240 | 745.875 |
| % Hydrophobic | % Polar |
|---|---|
| 52.04 | 47.96 |
| According to VolSite | |
| HET Code: | IQB |
|---|---|
| Formula: | C20H21BrN3O2S |
| Molecular weight: | 447.369 g/mol |
| DrugBank ID: | DB07995 |
| Buried Surface Area: | 67.36 % |
| Polar Surface area: | 84.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 9.2367 | 10.3654 | 2.56274 |
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 | 3.86 | 0 | Hydrophobic |
| BR4' | CD1 | PHE- 54 | 3.89 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 57 | 3.96 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 57 | 3.79 | 0 | Hydrophobic |
| C6B | CG2 | VAL- 57 | 3.52 | 0 | Hydrophobic |
| C5 | CB | ALA- 70 | 3.52 | 0 | Hydrophobic |
| BR4' | CD1 | LEU- 74 | 3.88 | 0 | Hydrophobic |
| C3 | SD | MET- 120 | 3.76 | 0 | Hydrophobic |
| N7 | N | VAL- 123 | 2.83 | 161.94 | H-Bond (Protein Donor) |
| C2' | CG | GLU- 127 | 4.38 | 0 | Hydrophobic |
| N4' | OE2 | GLU- 127 | 3.98 | 0 | Ionic (Ligand Cationic) |
| N4' | O | GLU- 170 | 2.68 | 124.73 | H-Bond (Ligand Donor) |
| N4' | OD1 | ASN- 171 | 3.45 | 177.61 | H-Bond (Ligand Donor) |
| C2' | CD1 | LEU- 173 | 3.88 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 173 | 3.73 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 173 | 3.58 | 0 | Hydrophobic |
| C3 | CG2 | THR- 183 | 3.33 | 0 | Hydrophobic |
