sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2012-03-23
| 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 | 94 % |
| B | 6 % |
| B-Factor: | 17.869 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.808 | 634.500 |
| % Hydrophobic | % Polar |
|---|---|
| 47.34 | 52.66 |
| According to VolSite | |
| HET Code: | IQB |
|---|---|
| Formula: | C20H21BrN3O2S |
| Molecular weight: | 447.369 g/mol |
| DrugBank ID: | DB07995 |
| Buried Surface Area: | 73.46 % |
| 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 |
|---|---|---|
| -9.34 | 10.2536 | -2.70719 |
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 | 4.08 | 0 | Hydrophobic |
| BR4' | CE1 | PHE- 54 | 3.26 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 57 | 3.88 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 57 | 3.92 | 0 | Hydrophobic |
| C6B | CG2 | VAL- 57 | 3.76 | 0 | Hydrophobic |
| C5 | CB | ALA- 70 | 3.51 | 0 | Hydrophobic |
| C10 | CB | ALA- 70 | 4.09 | 0 | Hydrophobic |
| BR4' | CD2 | LEU- 74 | 3.94 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 104 | 4.49 | 0 | Hydrophobic |
| C3 | CE | MET- 120 | 3.63 | 0 | Hydrophobic |
| N7 | N | VAL- 123 | 2.99 | 157.9 | H-Bond (Protein Donor) |
| C2' | CG | GLU- 127 | 4.38 | 0 | Hydrophobic |
| N4' | OE2 | GLU- 127 | 2.9 | 152.62 | H-Bond (Ligand Donor) |
| N4' | OE2 | GLU- 127 | 2.9 | 0 | Ionic (Ligand Cationic) |
| C2' | CD1 | LEU- 173 | 3.66 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 173 | 3.48 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 173 | 3.52 | 0 | Hydrophobic |
| C3 | CB | THR- 183 | 3.75 | 0 | Hydrophobic |
| C4 | CG2 | THR- 183 | 3.74 | 0 | Hydrophobic |
