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
2004-09-23
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.070 | 8.070 | 8.070 | 0.000 | 8.070 | 2 |
| 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: | 28.266 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.271 | 543.375 |
| % Hydrophobic | % Polar |
|---|---|
| 57.14 | 42.86 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 69.79 % |
| Polar Surface area: | 74.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 8 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 56.0781 | 8.06766 | 3.3658 |
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 |
| C25 | CB | LEU- 386 | 4.04 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 386 | 4.04 | 0 | Hydrophobic |
| C20 | CB | LEU- 386 | 3.77 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 386 | 3.98 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 386 | 3.62 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 394 | 4.41 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 394 | 4.03 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 394 | 3.68 | 0 | Hydrophobic |
| C7 | CB | ALA- 407 | 3.95 | 0 | Hydrophobic |
| C15 | CD | LYS- 409 | 4.11 | 0 | Hydrophobic |
| C13 | SD | MET- 458 | 3.5 | 0 | Hydrophobic |
| N1 | O | GLU- 459 | 2.77 | 165.13 | H-Bond (Ligand Donor) |
| O5 | N | LEU- 461 | 2.58 | 172.61 | H-Bond (Protein Donor) |
| C24 | CB | ASP- 465 | 4.29 | 0 | Hydrophobic |
| N4 | O | ASP- 508 | 2.65 | 121.62 | H-Bond (Ligand Donor) |
| C19 | CD2 | LEU- 511 | 3.95 | 0 | Hydrophobic |
| C27 | CG | LEU- 511 | 4.33 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 511 | 3.86 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 511 | 3.43 | 0 | Hydrophobic |
| C27 | CB | ALA- 521 | 3.78 | 0 | Hydrophobic |
| C13 | CB | ALA- 521 | 4.29 | 0 | Hydrophobic |
| C15 | CB | ASP- 522 | 3.56 | 0 | Hydrophobic |
