Crystal structure of EGFR T790M/V948R in complex with covalent pyrrolopyrimidine 18B

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).

Ligands and binding sites

• N7Q · ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy) phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 4 copies · chains A, B
• CL · Chloride ion · ion · chains B
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1343 Ų buried · 19 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 6TFV · Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18b · the same entry in another collection · chain A against A, TM-score 1.00
• P00533 · AlphaFold monomer V2.0 prediction for epidermal growth factor receptor (P00533) · a predicted model of the same protein · chain A against A, TM-score 0.96

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P00533
• Elsewhere: RCSB PDB 6TFV · PDBe 6TFV · UniProt P00533