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Ligand · I0W

I0W · 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate

I0W, 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate (C32 H39 Cl2 N6 O4 +1, 642.6 g/mol), in the MolNFT structures on GenesisL1: bound in…

Component
I0W
Formula
C32 H39 Cl2 N6 O4 +1
Class
ligand
Structures
2
PDB entries
1

Binding sites

I0W in 2 structures; the first of them:

  • 7QY1 · X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 4 · I0W A601 · binds LEU152, HIS194, MET226, LEU227, VAL231, THR232, ASP233, GLU236 and 11 more
  • 7QY1 · X-ray structure of furin in complex with the dichlorophenylpyridine- based inhibitor 4 · I0W A601 · binds LEU152, HIS194, MET226, LEU227, VAL231, ASP233, GLU236, LEU240 and 9 more

Residues it binds most

LEU 2, ALA 2, ASP 2, GLY 2, TRP 2, GLU 2, HIS 2, MET 2, PRO 2, TYR 2 (residue and the binding sites it lines).

Found with

  • CA · Calcium ion
  • NA · Sodium ion
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • CL · Chloride ion
  • DMS · Dimethyl sulfoxide

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