sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.320 Å
X-ray
2007-01-16
| Name: | Protein kinase C theta type |
|---|---|
| ID: | KPCT_HUMAN |
| AC: | Q04759 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.13 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 45.151 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.297 | 813.375 |
| % Hydrophobic | % Polar |
|---|---|
| 56.02 | 43.98 |
| According to VolSite | |
| HET Code: | LG8 |
|---|---|
| Formula: | C28H29N4O2 |
| Molecular weight: | 453.555 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.99 % |
| Polar Surface area: | 56.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 6 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 3 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 58.2953 | 16.2155 | -3.55297 |
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 |
| CBA | CB | LEU- 386 | 4.41 | 0 | Hydrophobic |
| CAS | CB | LEU- 386 | 3.79 | 0 | Hydrophobic |
| CAR | CB | LEU- 386 | 3.61 | 0 | Hydrophobic |
| CBD | CE1 | PHE- 391 | 4.04 | 0 | Hydrophobic |
| CBB | CD1 | PHE- 391 | 4.06 | 0 | Hydrophobic |
| CAY | CB | PHE- 391 | 3.67 | 0 | Hydrophobic |
| CAK | CG1 | VAL- 394 | 4.09 | 0 | Hydrophobic |
| CAO | CG2 | VAL- 394 | 4.36 | 0 | Hydrophobic |
| CAJ | CB | VAL- 394 | 3.59 | 0 | Hydrophobic |
| CAZ | CD | LYS- 409 | 3.86 | 0 | Hydrophobic |
| OAF | OG1 | THR- 442 | 2.63 | 141.86 | H-Bond (Protein Donor) |
| CAO | CG | MET- 458 | 4.24 | 0 | Hydrophobic |
| NAD | O | GLU- 459 | 2.81 | 151.01 | H-Bond (Ligand Donor) |
| OAB | N | LEU- 461 | 2.89 | 170.24 | H-Bond (Protein Donor) |
| CBF | CD1 | LEU- 511 | 4.06 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 511 | 3.75 | 0 | Hydrophobic |
| CBB | CB | ALA- 521 | 4.49 | 0 | Hydrophobic |
| CAX | CB | ALA- 521 | 4.49 | 0 | Hydrophobic |
| C6 | CB | ALA- 521 | 3.93 | 0 | Hydrophobic |
| CBB | CB | ASP- 522 | 3.61 | 0 | Hydrophobic |
| CAY | CB | ASP- 522 | 3.81 | 0 | Hydrophobic |
| CBA | CG | PHE- 664 | 3.47 | 0 | Hydrophobic |
