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Ligand · S9E

S9E · 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde

S9E, 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde (C9 H6 Br N3 O, 252.1 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most…

Component
S9E
Formula
C9 H6 Br N3 O
Class
ligand
Structures
4
PDB entries
2

Binding sites

S9E in 4 structures; the first of them:

  • 7AYF · 14-3-3 sigma with Pin1 binding site pS72 and covalently bound TCF521-110 · S9E A301 · binds CSO38, ASN42, PHE119, LYS122, PRO167, ILE168, GLY171, ILE219 and 1 more
  • 7NM9 · 14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-110 · S9E A301 · binds LYS122, PRO167, ILE168, GLY171, ASP215, ILE219, ILE46
  • 7AYF · 14-3-3 sigma with PIN1 binding site PS72 and covalently bound TCF521- 110 · S9E A301 · binds CSO38, ASN42, PHE119, LYS122, PRO167, ILE168, GLY171, ILE219 and 1 more
  • 7NM9 · 14-3-3 sigma with RELA/P65 binding site PS45 and covalently bound TCF521-110 · S9E A301 · binds LYS122, PRO167, ILE168, GLY171, ASP215, ILE219, ILE46

Residues it binds most

ILE 4, GLY 4, LYS 4, PRO 4, ASN 2, ASP 2, CSO 2, PHE 2, TRP 2 (residue and the binding sites it lines).

Found with

  • CA · Calcium ion
  • PEG · Di(hydroxyethyl)ether

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