sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2010-09-17
| Name: | cAMP-dependent protein kinase catalytic subunit alpha |
|---|---|
| ID: | KAPCA_MOUSE |
| AC: | P05132 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 2.7.11.11 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 97 % |
| B | 3 % |
| B-Factor: | 31.203 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.031 | 648.000 |
| % Hydrophobic | % Polar |
|---|---|
| 51.04 | 48.96 |
| According to VolSite | |
| HET Code: | SMY |
|---|---|
| Formula: | C22H27N6OS |
| Molecular weight: | 423.554 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 74.56 % |
| Polar Surface area: | 118.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 7.60207 | 32.0671 | 36.0061 |
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 |
| C12 | CB | LEU- 49 | 3.64 | 0 | Hydrophobic |
| O18 | N | THR- 51 | 2.69 | 125.23 | H-Bond (Protein Donor) |
| C10 | CG2 | VAL- 57 | 3.43 | 0 | Hydrophobic |
| C12 | CB | VAL- 57 | 3.36 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 57 | 4.36 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 57 | 4.18 | 0 | Hydrophobic |
| C10 | CB | ALA- 70 | 4.42 | 0 | Hydrophobic |
| C5 | CB | ALA- 70 | 3.74 | 0 | Hydrophobic |
| C7 | CB | ALA- 70 | 3.67 | 0 | Hydrophobic |
| C24 | CE | LYS- 72 | 3.58 | 0 | Hydrophobic |
| C26 | CE | LYS- 72 | 3.38 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 104 | 3.81 | 0 | Hydrophobic |
| C10 | CE | MET- 120 | 4.07 | 0 | Hydrophobic |
| S8 | CB | MET- 120 | 3.8 | 0 | Hydrophobic |
| N3 | N | VAL- 123 | 2.9 | 171.4 | H-Bond (Protein Donor) |
| C7 | CG2 | VAL- 123 | 4.04 | 0 | Hydrophobic |
| N30 | OE1 | GLU- 127 | 3.88 | 0 | Ionic (Ligand Cationic) |
| N30 | OE2 | GLU- 127 | 2.77 | 0 | Ionic (Ligand Cationic) |
| N30 | OE2 | GLU- 127 | 2.77 | 155.18 | H-Bond (Ligand Donor) |
| C16 | CD2 | LEU- 173 | 3.99 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 173 | 3.27 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 173 | 3.41 | 0 | Hydrophobic |
| C16 | CG2 | THR- 183 | 4.18 | 0 | Hydrophobic |
| C28 | CG2 | THR- 183 | 3.69 | 0 | Hydrophobic |
| S8 | CB | THR- 183 | 3.89 | 0 | Hydrophobic |
| C28 | CB | ASP- 184 | 3.33 | 0 | Hydrophobic |
