GL1X · GenesisL1 explorer

Ligand · YKQ

YKQ · ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

YKQ, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (C26 H26 F N7 O2, 487.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries).…

Component
YKQ
Formula
C26 H26 F N7 O2
Class
ligand
Structures
2
PDB entries
2

Binding sites

YKQ in 2 structures; the first of them:

  • 8R7E · MutSbeta bound to compound CHDI-00898647 in the canonical DNA-mismatch bound form · YKQ B1201 · binds ILE867, LEU871, ASP875, GLN876, TYR877, VAL878, ASN880, GLY900 and 6 more
  • 8R7V · MutSbeta bound to compound CHDI-00898647 in the canonical DNA-mismatch bound form · YKQ B1201 · binds VAL722, ILE867, LEU871, ASP875, GLN876, TYR877, VAL878, ASN880 and 6 more

Residues it binds most

TYR 3, GLY 3, GLN 3, SER 3, VAL 3, ASN 3, ASP 3, ILE 3, LEU 3, MET 3 (residue and the binding sites it lines).

Found with

  • ADP · Adenosine-5'-diphosphate
  • SO4 · Sulfate ion
  • MG · Magnesium ion
  • CL · Chloride ion
  • EDO · 1,2-ethanediol

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