sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.730 Å
X-ray
2013-03-20
| Name: | Epidermal growth factor receptor |
|---|---|
| ID: | EGFR_HUMAN |
| AC: | P00533 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.10.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 49.929 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.999 | 489.375 |
| % Hydrophobic | % Polar |
|---|---|
| 51.72 | 48.28 |
| According to VolSite | |
| HET Code: | KJQ |
|---|---|
| Formula: | C26H21N3O2 |
| Molecular weight: | 407.464 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.1 % |
| Polar Surface area: | 71.18 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -51.8463 | -0.213097 | -22.521 |
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 |
| C14 | CB | LEU- 694 | 4.39 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 694 | 3.71 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 694 | 3.73 | 0 | Hydrophobic |
| C13 | CB | LEU- 694 | 3.88 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 702 | 4.4 | 0 | Hydrophobic |
| C24 | CG1 | VAL- 702 | 3.94 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 702 | 3.65 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 702 | 3.68 | 0 | Hydrophobic |
| C3 | CB | ALA- 719 | 4.25 | 0 | Hydrophobic |
| C24 | CB | ALA- 719 | 3.9 | 0 | Hydrophobic |
| C | CD | LYS- 721 | 3.97 | 0 | Hydrophobic |
| C26 | CB | LYS- 721 | 3.32 | 0 | Hydrophobic |
| C23 | CD | LYS- 721 | 3.88 | 0 | Hydrophobic |
| C25 | SD | MET- 742 | 3.89 | 0 | Hydrophobic |
| C27 | CB | LEU- 764 | 3.69 | 0 | Hydrophobic |
| C26 | CB | THR- 766 | 4.5 | 0 | Hydrophobic |
| C27 | CG2 | THR- 766 | 4.01 | 0 | Hydrophobic |
| N7 | N | MET- 769 | 3.1 | 160.85 | H-Bond (Protein Donor) |
| C3 | CD1 | LEU- 820 | 3.78 | 0 | Hydrophobic |
| CA | CD1 | LEU- 820 | 4.39 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 820 | 4.25 | 0 | Hydrophobic |
| O | OD2 | ASP- 831 | 3.13 | 161.36 | H-Bond (Ligand Donor) |
