sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.490 Å
X-ray
2010-05-04
| Name: | cAMP-dependent protein kinase catalytic subunit alpha |
|---|---|
| ID: | KAPCA_HUMAN |
| AC: | P17612 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.11 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 96 % |
| J | 4 % |
| B-Factor: | 20.106 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.593 | 421.875 |
| % Hydrophobic | % Polar |
|---|---|
| 52.80 | 47.20 |
| According to VolSite | |
| HET Code: | XFE |
|---|---|
| Formula: | C11H16N5 |
| Molecular weight: | 218.278 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.83 % |
| Polar Surface area: | 72.45 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 18.7594 | 16.2896 | 14.3996 |
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 |
| C3 | CB | LEU- 49 | 4.07 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 57 | 4.44 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 57 | 3.92 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 57 | 4.08 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 57 | 4.1 | 0 | Hydrophobic |
| C10 | CB | ALA- 70 | 3.71 | 0 | Hydrophobic |
| C15 | CE | MET- 120 | 4.09 | 0 | Hydrophobic |
| N12 | O | GLU- 121 | 2.99 | 157.35 | H-Bond (Ligand Donor) |
| N9 | N | VAL- 123 | 3.24 | 167.84 | H-Bond (Protein Donor) |
| C2 | CG | GLU- 127 | 4.34 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 173 | 3.46 | 0 | Hydrophobic |
| C10 | CG2 | THR- 183 | 4.3 | 0 | Hydrophobic |
| C15 | CB | THR- 183 | 3.48 | 0 | Hydrophobic |
| C3 | CE1 | PHE- 327 | 4.02 | 0 | Hydrophobic |
