sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2006-11-02
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.770 | 8.770 | 8.770 | 0.000 | 8.770 | 1 |
| Name: | Interleukin-1 receptor-associated kinase 4 |
|---|---|
| ID: | IRAK4_HUMAN |
| AC: | Q9NWZ3 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 37.928 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.226 | 820.125 |
| % Hydrophobic | % Polar |
|---|---|
| 43.62 | 56.38 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 65.17 % |
| 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 |
|---|---|---|
| 76.3592 | 25.8572 | 27.5468 |
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 |
| C3 | SD | MET- 192 | 4.04 | 0 | Hydrophobic |
| C6 | CE | MET- 192 | 4.12 | 0 | Hydrophobic |
| C1 | CB | MET- 192 | 3.98 | 0 | Hydrophobic |
| C5 | CE | MET- 192 | 3.93 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 200 | 3.69 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 200 | 3.56 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 200 | 3.96 | 0 | Hydrophobic |
| C7 | CB | ALA- 211 | 3.91 | 0 | Hydrophobic |
| C15 | CD | LYS- 213 | 3.58 | 0 | Hydrophobic |
| N1 | O | VAL- 263 | 2.83 | 174 | H-Bond (Ligand Donor) |
| O5 | N | MET- 265 | 2.85 | 164.05 | H-Bond (Protein Donor) |
| N4 | O | ALA- 315 | 2.84 | 154.6 | H-Bond (Ligand Donor) |
| C19 | CD2 | LEU- 318 | 4.05 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 318 | 4 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 318 | 4.03 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 318 | 3.45 | 0 | Hydrophobic |
| C27 | CB | SER- 328 | 4.06 | 0 | Hydrophobic |
| C15 | CB | ASP- 329 | 4.03 | 0 | Hydrophobic |
