sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2012-12-03
| 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: | 53.193 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.403 | 712.125 |
| % Hydrophobic | % Polar |
|---|---|
| 61.14 | 38.86 |
| According to VolSite | |
| HET Code: | 03P |
|---|---|
| Formula: | C26H25ClF3N5O3 |
| Molecular weight: | 547.957 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.41 % |
| Polar Surface area: | 101.3 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| -48.8725 | 0.573789 | -25.1277 |
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 | CD1 | LEU- 718 | 4.35 | 0 | Hydrophobic |
| F2 | CD1 | PHE- 723 | 4.47 | 0 | Hydrophobic |
| F1 | CB | PHE- 723 | 4.22 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 726 | 3.79 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 726 | 3.79 | 0 | Hydrophobic |
| CL | CB | ALA- 743 | 4.38 | 0 | Hydrophobic |
| C11 | CB | ALA- 743 | 3.75 | 0 | Hydrophobic |
| C21 | CD | LYS- 745 | 3.71 | 0 | Hydrophobic |
| CL | CB | LYS- 745 | 3.8 | 0 | Hydrophobic |
| C12 | CB | LYS- 745 | 4.12 | 0 | Hydrophobic |
| F2 | CD | LYS- 745 | 3.84 | 0 | Hydrophobic |
| F1 | CD2 | LEU- 747 | 4.09 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 759 | 4.23 | 0 | Hydrophobic |
| F1 | CG1 | ILE- 759 | 3.34 | 0 | Hydrophobic |
| C18 | CG | GLU- 762 | 3.65 | 0 | Hydrophobic |
| C18 | CE | MET- 766 | 3.7 | 0 | Hydrophobic |
| CL | CB | LEU- 788 | 4.34 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 788 | 3.57 | 0 | Hydrophobic |
| CL | CG | MET- 790 | 3.56 | 0 | Hydrophobic |
| C17 | SD | MET- 790 | 3.97 | 0 | Hydrophobic |
| C13 | SD | MET- 790 | 3.66 | 0 | Hydrophobic |
| N | N | MET- 793 | 3.05 | 150.24 | H-Bond (Protein Donor) |
