sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2005-09-12
| 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 | 89 % |
| I | 11 % |
| B-Factor: | 15.243 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.000 | 708.750 |
| % Hydrophobic | % Polar |
|---|---|
| 44.29 | 55.71 |
| According to VolSite | |
| HET Code: | CQP |
|---|---|
| Formula: | C21H23ClN3O3S |
| Molecular weight: | 432.944 g/mol |
| DrugBank ID: | DB07583 |
| Buried Surface Area: | 69.38 % |
| Polar Surface area: | 93.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 9.80366 | 9.96003 | 2.94807 |
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 |
| C27 | CD1 | LEU- 49 | 3.97 | 0 | Hydrophobic |
| C30 | CG2 | VAL- 57 | 3.81 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 57 | 3.77 | 0 | Hydrophobic |
| C23 | CB | ALA- 70 | 3.49 | 0 | Hydrophobic |
| CL1 | CG | LYS- 72 | 3.81 | 0 | Hydrophobic |
| CL1 | CD2 | LEU- 74 | 3.94 | 0 | Hydrophobic |
| C22 | SD | MET- 120 | 3.91 | 0 | Hydrophobic |
| N25 | N | VAL- 123 | 2.89 | 167.84 | H-Bond (Protein Donor) |
| N10 | OE2 | GLU- 127 | 2.76 | 167.62 | H-Bond (Ligand Donor) |
| N15 | OE2 | GLU- 127 | 2.86 | 149.13 | H-Bond (Ligand Donor) |
| N10 | OE2 | GLU- 127 | 2.76 | 0 | Ionic (Ligand Cationic) |
| C8 | CB | GLU- 170 | 4.43 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 173 | 3.5 | 0 | Hydrophobic |
| C28 | CD1 | LEU- 173 | 3.64 | 0 | Hydrophobic |
| C14 | CG2 | THR- 183 | 3.98 | 0 | Hydrophobic |
| C22 | CB | THR- 183 | 4.26 | 0 | Hydrophobic |
| C21 | CG2 | THR- 183 | 4.01 | 0 | Hydrophobic |
| N10 | O | HOH- 2413 | 2.66 | 151.89 | H-Bond (Ligand Donor) |
