sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2010-11-15
| Name: | cAMP-dependent protein kinase type I-alpha regulatory subunit |
|---|---|
| ID: | KAP0_BOVIN |
| AC: | P00514 |
| Organism: | Bos taurus |
| Reign: | Eukaryota |
| TaxID: | 9913 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 32.446 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.289 | 243.000 |
| % Hydrophobic | % Polar |
|---|---|
| 62.50 | 37.50 |
| According to VolSite | |
| HET Code: | RP2 |
|---|---|
| Formula: | C10H11BrN5O5PS |
| Molecular weight: | 424.168 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.17 % |
| Polar Surface area: | 179.67 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 10 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 9.68287 | 22.4763 | -7.19643 |
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 |
| C5' | CG2 | ILE- 163 | 4.23 | 0 | Hydrophobic |
| BR | CG2 | VAL- 182 | 3.72 | 0 | Hydrophobic |
| BR | CG2 | THR- 190 | 4.13 | 0 | Hydrophobic |
| BR | CG2 | VAL- 192 | 3.75 | 0 | Hydrophobic |
| C4' | CB | PHE- 198 | 4.44 | 0 | Hydrophobic |
| C1' | CB | PHE- 198 | 3.98 | 0 | Hydrophobic |
| O2' | N | GLY- 199 | 2.6 | 159.9 | H-Bond (Protein Donor) |
| O2' | OE2 | GLU- 200 | 3.17 | 128.05 | H-Bond (Ligand Donor) |
| S1P | CB | LEU- 201 | 3.64 | 0 | Hydrophobic |
| C3' | CD2 | LEU- 201 | 3.95 | 0 | Hydrophobic |
| S1P | CB | ALA- 202 | 3.97 | 0 | Hydrophobic |
| O2P | N | ALA- 210 | 2.76 | 168.25 | H-Bond (Protein Donor) |
| C5' | CB | ALA- 211 | 4.11 | 0 | Hydrophobic |
| C4' | CG2 | VAL- 213 | 4.18 | 0 | Hydrophobic |
