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
2014-08-05
| 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 |
|---|---|
| A | 97 % |
| B | 3 % |
| B-Factor: | 99.999 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.010 | 637.875 |
| % Hydrophobic | % Polar |
|---|---|
| 46.56 | 53.44 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 62.94 % |
| 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 |
|---|---|---|
| 0.2506 | 22.7878 | 23.3101 |
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 |
| C1 | CB | MET- 192 | 4.24 | 0 | Hydrophobic |
| C5 | CE | MET- 192 | 3.28 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 200 | 4.38 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 200 | 4.01 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 200 | 4.02 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 200 | 3.54 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 200 | 3.54 | 0 | Hydrophobic |
| C10 | CB | ALA- 211 | 4.12 | 0 | Hydrophobic |
| C15 | CD | LYS- 213 | 3.64 | 0 | Hydrophobic |
| N1 | O | VAL- 263 | 3.03 | 172.2 | H-Bond (Ligand Donor) |
| O5 | N | MET- 265 | 2.74 | 175.12 | H-Bond (Protein Donor) |
| N4 | O | ALA- 315 | 3.04 | 149.49 | H-Bond (Ligand Donor) |
| C27 | CD1 | LEU- 318 | 4.31 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 318 | 3.24 | 0 | Hydrophobic |
| C27 | CB | SER- 328 | 3.61 | 0 | Hydrophobic |
| C15 | CB | ASP- 329 | 4.34 | 0 | Hydrophobic |
| C27 | CB | ASP- 329 | 4.46 | 0 | Hydrophobic |
