Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3- methoxy-1-methyl-1H-pyrazol-4-YL)AMINO]-9-methyl-9H-purin-2- YL}PYRROLIDIN-3-YL]PROPANAMIDE

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 21% strand (DSSP).

Ligands and binding sites

• 8BS · N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• GOL · Glycerol · additive · 3 copies · chains A
• EDO · 1,2-ethanediol · additive · chains A

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.

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

• 5UGC · Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a… · 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 5UGC · PDBe 5UGC · UniProt P00533