sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2009-09-02
| Name: | Protein kinase C alpha type |
|---|---|
| ID: | KPCA_HUMAN |
| AC: | P17252 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.13 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 29.633 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.201 | 533.250 |
| % Hydrophobic | % Polar |
|---|---|
| 53.16 | 46.84 |
| According to VolSite | |
| HET Code: | LW4 |
|---|---|
| Formula: | C25H23N6O2 |
| Molecular weight: | 439.489 g/mol |
| DrugBank ID: | DB12369 |
| Buried Surface Area: | 68.25 % |
| Polar Surface area: | 95.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 3 |
| Rings: | 6 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -26.3625 | 65.7338 | 9.07155 |
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 |
| C54 | CB | LEU- 345 | 3.88 | 0 | Hydrophobic |
| C41 | CD1 | PHE- 350 | 3.71 | 0 | Hydrophobic |
| C28 | CB | PHE- 350 | 3.69 | 0 | Hydrophobic |
| C50 | CB | VAL- 353 | 3.76 | 0 | Hydrophobic |
| C48 | CG1 | VAL- 353 | 3.41 | 0 | Hydrophobic |
| C22 | CG2 | VAL- 353 | 4.4 | 0 | Hydrophobic |
| C26 | CD | LYS- 368 | 3.62 | 0 | Hydrophobic |
| C22 | CG | MET- 417 | 4.41 | 0 | Hydrophobic |
| N11 | O | GLU- 418 | 2.8 | 136.31 | H-Bond (Ligand Donor) |
| O14 | N | VAL- 420 | 2.88 | 164.18 | H-Bond (Protein Donor) |
| N37 | OD2 | ASP- 467 | 3.67 | 0 | Ionic (Ligand Cationic) |
| N37 | O | ASP- 467 | 2.8 | 157.29 | H-Bond (Ligand Donor) |
| C31 | CE | MET- 470 | 3.63 | 0 | Hydrophobic |
| C3 | SD | MET- 470 | 4.34 | 0 | Hydrophobic |
| C21 | CB | ALA- 480 | 4.06 | 0 | Hydrophobic |
| C41 | CB | ASP- 481 | 4.11 | 0 | Hydrophobic |
| C28 | CB | ASP- 481 | 3.32 | 0 | Hydrophobic |
