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Ligand · I0Q

I0Q · (2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate

I0Q, (2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate (C33 H42 Cl2 N7 O4 +1, 671.6 g/mol), in the MolNFT structures on…

Component
I0Q
Formula
C33 H42 Cl2 N7 O4 +1
Class
ligand
Structures
1
PDB entries
1

Binding sites

I0Q in 1 structure; the first of them:

  • 7QY2 · X-ray structure of furin in complex with the dichlorophenylpyridine- based inhibitor 2 · I0Q A601 · binds LEU152, HIS194, MET226, LEU227, VAL231, ASP233, GLU236, LEU240 and 9 more

Residues it binds most

LEU 1, ALA 1, ASP 1, GLY 1, TRP 1, GLU 1, HIS 1, MET 1, PRO 1, TYR 1 (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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