sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2002-06-17
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.720 | 9.060 | 9.170 | 0.720 | 10.000 | 27 |
| 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: | 55.540 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.975 | 664.875 |
| % Hydrophobic | % Polar |
|---|---|
| 51.78 | 48.22 |
| According to VolSite | |
| HET Code: | AQ4 |
|---|---|
| Formula: | C22H23N3O4 |
| Molecular weight: | 393.436 g/mol |
| DrugBank ID: | DB00530 |
| Buried Surface Area: | 50.69 % |
| Polar Surface area: | 74.73 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| 22.0137 | 0.252828 | 52.794 |
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 |
| C10 | CB | LEU- 694 | 3.99 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 694 | 3.56 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 702 | 4.38 | 0 | Hydrophobic |
| C1 | CB | LYS- 721 | 3.81 | 0 | Hydrophobic |
| C22 | CD | LYS- 721 | 3.74 | 0 | Hydrophobic |
| C1 | CB | LEU- 764 | 3.43 | 0 | Hydrophobic |
| C1 | CG2 | THR- 766 | 3.53 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 768 | 3.99 | 0 | Hydrophobic |
| N2 | N | MET- 769 | 2.7 | 169.96 | H-Bond (Protein Donor) |
| C7 | CD1 | LEU- 820 | 4.16 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 820 | 4.48 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 820 | 4.11 | 0 | Hydrophobic |
| C20 | CG2 | THR- 830 | 4.18 | 0 | Hydrophobic |
| C21 | CB | ASP- 831 | 4.5 | 0 | Hydrophobic |
