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Ligand · 9YK

9YK · 2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid

9YK, 2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid (C21 H26 N2 O6 S, 434.5 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries).…

Component
9YK
Formula
C21 H26 N2 O6 S
Class
ligand
Structures
4
PDB entries
2

Binding sites

9YK in 4 structures; the first of them:

  • 5ON1 · Crystal structure of NikA in complex with hydroxylated Fe-L1… · 9YK A602 · binds TYR22, THR23, MET27, ARG97, TRP100, ARG137, TRP398, TYR402 and 2 more
  • 5ON4 · Crystal structure of NikA in complex with Fe-L1… · 9YK A602 · binds TYR22, THR23, MET27, ARG97, TRP100, ARG137, HIS395, TRP398 and 2 more
  • 5ON1 · Crystal structure of nika in complex with hydroxylated fe-L1 (N-(2… · 9YK A602 · binds TYR22, THR23, MET27, ARG97, TRP100, ARG137, TRP398, TYR402 and 2 more
  • 5ON4 · Crystal structure of nika in complex with fe-L1 (N-(2-hydroxybenzyl)… · 9YK A602 · binds TYR22, THR23, MET27, ARG97, TRP100, ARG137, HIS395, TRP398 and 2 more

Residues it binds most

TYR 8, ARG 8, TRP 8, THR 8, HIS 8, MET 8 (residue and the binding sites it lines).

Found with

  • FE · Fe (III) ion
  • GOL · Glycerol
  • CL · Chloride ion
  • SO4 · Sulfate ion
  • ACT · Acetate ion
  • DTD · Dithiane diol

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