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Ligand · 0AW

0AW · ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

0AW, ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide (C21 H19 N3 O2 S, 377.5 g/mol), in the MolNFT structures on GenesisL1: bound in 10 records (5 PDB entries). Every binding site with its…

Component
0AW
Formula
C21 H19 N3 O2 S
Class
ligand
Structures
10
PDB entries
5

Binding sites

0AW in 10 structures; the first of them:

  • 7OPW · Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ136 · 0AW A301 · binds GLU14, CYS38, GLU39, ASN42, LEU43, VAL46, LEU218, VAL595
  • 7OQ9 · Ternary complex of 14-3-3 sigma, Pin1pS72 phosphopeptide, and WQ136 · 0AW A301 · binds ILE191, LYS195, PHE198, ARG224, LEU227, THR231
  • 7OQG · Ternary complex of 14-3-3 sigma, Amot-p130 phosphopeptide, and WQ136 · 0AW A301 · binds GLU14, CYS38, GLU39, ASN42, LEU43, VAL46, GLU176, ARG177
  • 7OR3 · Ternary complex of 14-3-3 sigma, NotchpS1917 phosphopeptide, and WQ136 · 0AW A303 · binds CSO38, ASN42, ASN166, PRO167, ASP215, ILE219
  • 7OR8 · Ternary complex of 14-3-3 sigma, p27pT198 phosphopeptide, and WQ136 · 0AW A301 · binds GLU14, CSO38, GLU39, ASN42, LEU43, VAL46, LEU218, ILE219
  • 7OPW · Ternary complex of 14-3-3 sigma, estrogen receptor alfa phosphopeptide, and WQ136 · 0AW A301 · binds GLU14, CYS38, GLU39, ASN42, LEU43, VAL46, LEU218, VAL595
  • 7OQ9 · Ternary complex of 14-3-3 sigma, PIN1PS72 phosphopeptide, and WQ136 · 0AW A301 · binds ILE191, LYS195, PHE198, ARG224, LEU227, THR231
  • 7OQG · Ternary complex of 14-3-3 sigma, amot-P130 phosphopeptide, and WQ136 · 0AW A301 · binds GLU14, CYS38, GLU39, ASN42, LEU43, VAL46, GLU176, ARG177
  • 7OR3 · Ternary complex of 14-3-3 sigma, NOTCHPS1917 phosphopeptide, and WQ136 · 0AW A303 · binds CSO38, ASN42, ASN166, PRO167, ASP215, ILE219
  • 7OR8 · Ternary complex of 14-3-3 sigma, P27PT198 phosphopeptide, and WQ136 · 0AW A301 · binds GLU14, CSO38, GLU39, ASN42, LEU43, VAL46, LEU218, ILE219

Residues it binds most

ASN 20, LEU 23, ILE 22, GLU 14, ARG 14, ASP 12, CSO 12, THR 9, VAL 10, LYS 10 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • CL · Chloride ion
  • BME · Beta-mercaptoethanol
  • CA · Calcium ion

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