sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.740 Å
X-ray
2012-12-20
| Name: | Protein kinase C iota type |
|---|---|
| ID: | KPCI_HUMAN |
| AC: | P41743 |
| 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: | 56.183 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | IOD |
| Ligandability | Volume (Å3) |
|---|---|
| 1.039 | 634.500 |
| % Hydrophobic | % Polar |
|---|---|
| 44.68 | 55.32 |
| According to VolSite | |
| HET Code: | C58 |
|---|---|
| Formula: | C24H26N5S |
| Molecular weight: | 416.562 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.76 % |
| Polar Surface area: | 106.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 17.4034 | 18.1484 | 13.0685 |
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 |
| C16 | CD1 | ILE- 251 | 4.32 | 0 | Hydrophobic |
| C20 | CB | ILE- 251 | 3.62 | 0 | Hydrophobic |
| C9 | CE2 | TYR- 256 | 4.29 | 0 | Hydrophobic |
| C9 | CB | ALA- 257 | 3.81 | 0 | Hydrophobic |
| S | CG2 | VAL- 259 | 3.69 | 0 | Hydrophobic |
| C5 | CG2 | VAL- 259 | 3.67 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 259 | 4.35 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 259 | 4.35 | 0 | Hydrophobic |
| C13 | CB | ALA- 272 | 4.15 | 0 | Hydrophobic |
| S | CD | LYS- 274 | 4.42 | 0 | Hydrophobic |
| N4 | N | VAL- 326 | 2.84 | 153.3 | H-Bond (Protein Donor) |
| N | OD2 | ASP- 330 | 3.1 | 161.58 | H-Bond (Ligand Donor) |
| N | OD2 | ASP- 330 | 3.1 | 0 | Ionic (Ligand Cationic) |
| C17 | CB | ASP- 330 | 4.45 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 376 | 4.23 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 376 | 3.43 | 0 | Hydrophobic |
| N3 | OG1 | THR- 386 | 3.09 | 163.71 | H-Bond (Protein Donor) |
| C13 | CB | THR- 386 | 4.31 | 0 | Hydrophobic |
| S | CB | ASP- 387 | 3.39 | 0 | Hydrophobic |
| C8 | CB | ASP- 387 | 3.89 | 0 | Hydrophobic |
