Crystal structure of EGFR T790M/V948R in complex with covalent pyrrolopyrimidine 19

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).

Ligands and binding sites

• N7B · ~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl) indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 7 copies · chains A, B
• EDO · 1,2-ethanediol · additive · chains A, B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1334 Ų buried · 17 hydrogen bonds · protein-protein

Modifications

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

Compared structures

• 6TFZ · Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19 · 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 0.97

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 6TFZ · PDBe 6TFZ · UniProt P00533