sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2007-05-01
| 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 |
|---|---|
| 2 | 10 % |
| A | 90 % |
| B-Factor: | 18.024 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.140 | 745.875 |
| % Hydrophobic | % Polar |
|---|---|
| 51.58 | 48.42 |
| According to VolSite | |
| HET Code: | SS5 |
|---|---|
| Formula: | C29H35N4O2 |
| Molecular weight: | 471.614 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.01 % |
| Polar Surface area: | 87.67 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 12.1698 | 9.75569 | 2.63691 |
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 | ARG- 18 | 3.77 | 0 | Hydrophobic |
| C29 | CB | ASN- 20 | 4.01 | 0 | Hydrophobic |
| C31 | CB | ASN- 20 | 4.42 | 0 | Hydrophobic |
| C4 | CB | ASN- 20 | 3.97 | 0 | Hydrophobic |
| C28 | CD1 | LEU- 49 | 3.74 | 0 | Hydrophobic |
| C35 | CG2 | THR- 51 | 3.59 | 0 | Hydrophobic |
| C23 | CG1 | VAL- 57 | 4.15 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 57 | 4.09 | 0 | Hydrophobic |
| C28 | CB | ALA- 70 | 4.35 | 0 | Hydrophobic |
| C22 | CB | ALA- 70 | 3.41 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 104 | 4.03 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 104 | 3.55 | 0 | Hydrophobic |
| C19 | CE | MET- 120 | 3.69 | 0 | Hydrophobic |
| N25 | O | GLU- 121 | 2.57 | 154.62 | H-Bond (Ligand Donor) |
| C28 | CD1 | TYR- 122 | 3.96 | 0 | Hydrophobic |
| N26 | N | VAL- 123 | 2.9 | 165.9 | H-Bond (Protein Donor) |
| C2 | CB | GLU- 170 | 3.9 | 0 | Hydrophobic |
| C3 | CG | GLU- 170 | 4.1 | 0 | Hydrophobic |
| N12 | OD1 | ASN- 171 | 3 | 172.61 | H-Bond (Ligand Donor) |
| C28 | CD1 | LEU- 173 | 3.96 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 173 | 3.61 | 0 | Hydrophobic |
| C17 | CB | THR- 183 | 3.72 | 0 | Hydrophobic |
| C19 | CG2 | THR- 183 | 3.52 | 0 | Hydrophobic |
| C10 | CB | ASP- 184 | 4.21 | 0 | Hydrophobic |
| C13 | CB | ASP- 184 | 4.14 | 0 | Hydrophobic |
| C28 | CZ | PHE- 327 | 3.48 | 0 | Hydrophobic |
