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
2010-08-31
| 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 | 100 % |
| B-Factor: | 24.037 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.606 | 668.250 |
| % Hydrophobic | % Polar |
|---|---|
| 43.43 | 56.57 |
| According to VolSite | |
| HET Code: | YTP |
|---|---|
| Formula: | C9H10O2 |
| Molecular weight: | 150.174 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.19 % |
| Polar Surface area: | 37.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 30.5281 | 10.1154 | -2.36536 |
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 |
| C10 | CD1 | LEU- 49 | 3.79 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 57 | 3.58 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 57 | 3.93 | 0 | Hydrophobic |
| C10 | CB | ALA- 70 | 4.06 | 0 | Hydrophobic |
| C1 | CB | ALA- 70 | 3.34 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 104 | 3.67 | 0 | Hydrophobic |
| C2 | CB | MET- 120 | 4.09 | 0 | Hydrophobic |
| C3 | SD | MET- 120 | 3.84 | 0 | Hydrophobic |
| C10 | CD1 | TYR- 122 | 4.14 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 123 | 4.38 | 0 | Hydrophobic |
| O11 | N | VAL- 123 | 2.89 | 131.45 | H-Bond (Protein Donor) |
| C10 | CD1 | LEU- 173 | 3.77 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 173 | 3.3 | 0 | Hydrophobic |
| C3 | CG2 | THR- 183 | 3.45 | 0 | Hydrophobic |
| C10 | CZ | PHE- 327 | 3.58 | 0 | Hydrophobic |
