sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.230 Å
X-ray
2007-03-19
| 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: | 23.129 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.975 | 864.000 |
| % Hydrophobic | % Polar |
|---|---|
| 45.70 | 54.30 |
| According to VolSite | |
| HET Code: | GVO |
|---|---|
| Formula: | C17H17ClN3 |
| Molecular weight: | 298.790 g/mol |
| DrugBank ID: | DB07858 |
| Buried Surface Area: | 67.47 % |
| Polar Surface area: | 56.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 9.20581 | 9.68495 | 4.03076 |
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 |
| CL8 | CD | ARG- 18 | 3.87 | 0 | Hydrophobic |
| C6 | CD | ARG- 18 | 3.96 | 0 | Hydrophobic |
| C16 | CB | VAL- 57 | 4.3 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 57 | 3.89 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 57 | 3.85 | 0 | Hydrophobic |
| C13 | CE | MET- 120 | 4.33 | 0 | Hydrophobic |
| N20 | O | GLU- 121 | 2.93 | 166.42 | H-Bond (Ligand Donor) |
| N19 | N | ALA- 123 | 2.94 | 165.81 | H-Bond (Protein Donor) |
| N1 | OD1 | ASN- 171 | 3.19 | 162.6 | H-Bond (Ligand Donor) |
| C13 | CG | MET- 173 | 4.49 | 0 | Hydrophobic |
| C15 | SD | MET- 173 | 3.88 | 0 | Hydrophobic |
| C11 | CE | MET- 173 | 4.08 | 0 | Hydrophobic |
| C13 | CG2 | THR- 183 | 3.43 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 184 | 2.98 | 0 | Ionic (Ligand Cationic) |
| N1 | OD1 | ASP- 184 | 3.51 | 0 | Ionic (Ligand Cationic) |
| CL8 | CE2 | TYR- 330 | 3.42 | 0 | Hydrophobic |
