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Ligand · R28

R28 · propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

R28, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (C32 H41 N7 O4, 587.7 g/mol), in the MolNFT structures on GenesisL1: bound in 7 records…

Component
R28
Formula
C32 H41 N7 O4
Class
ligand
Structures
7
PDB entries
5

Binding sites

R28 in 7 structures; the first of them:

  • 7A6K · Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 · R28 A1101 · binds LEU718, GLY719, VAL726, ALA743, ILE744, LYS745, LEU788, MET790 and 12 more
  • 7B85 · Crystal Structure of EGFR-WT in Complex with TAK-788 · R28 A1101 · binds LEU718, GLY719, PHE723, VAL726, LYS728, ALA743, ILE744, LYS745 and 15 more
  • 7T4I · Crystal Structure of wild type EGFR in complex with TAK-788 · R28 A2500 · binds LEU718, GLY719, PHE723, VAL726, ALA743, ILE744, LYS745, LEU788 and 11 more
  • 7T4J · Crystal Structure of EGFR_D770_N771insNPG/V948R in complex with TAK-788 · R28 A1101 · binds LEU718, GLY719, PHE723, VAL726, ALA743, ILE744, LYS745, GLU762 and 15 more
  • 8F1X · EGFR kinase in complex with mobocertinib (TAK-788) · R28 A1101 · binds LEU718, GLY719, PHE723, VAL726, LYS728, ALA743, ILE744, LYS745 and 14 more
  • 7A6K · Crystal structure of EGFR-T790M/V948R in complex with tak-788 · R28 A1101 · binds LEU718, GLY719, VAL726, ALA743, ILE744, LYS745, LEU788, MET790 and 12 more
  • 7B85 · Crystal structure of EGFR-wt in complex with tak-788 · R28 A1101 · binds LEU718, GLY719, PHE723, VAL726, LYS728, ALA743, ILE744, LYS745 and 15 more

Residues it binds most

LEU 14, GLY 14, ASP 14, MET 14, THR 14, LYS 14, CYS 14, ALA 14, GLN 14, ILE 14 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • MES · 2-(N-morpholino)-ethanesulfonic acid
  • CIT · Citric acid
  • EDO · 1,2-ethanediol

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