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Ligand · I5I

I5I · 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

I5I, 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole (C12 H9 N3 O S, 243.3 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (3 PDB entries). Every binding site with its residues within 4.5 Å, the residues…

Component
I5I
Formula
C12 H9 N3 O S
Class
ligand
Structures
6
PDB entries
3

Binding sites

I5I in 6 structures; the first of them:

  • 3ARY · Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors… · I5I A606 · binds TRP275, THR276, ASP392, TRP397, ARG463, GLU498
  • 3ARZ · Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors… · I5I A606 · binds TRP275, ASP392, TRP397, ARG463, TRP570
  • 3AS3 · Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors… · I5I A606 · binds ASP392, TRP397, ARG463, GLU498
  • 3ARY · Crystal structure analysis of chitinase a from vibrio harveyi with novel inhibitors… · I5I A606 · binds TRP275, THR276, ASP392, TRP397, ARG463, GLU498
  • 3ARZ · Crystal structure analysis of chitinase a from vibrio harveyi with novel inhibitors… · I5I A606 · binds TRP275, ASP392, TRP397, ARG463, TRP570
  • 3AS3 · Crystal structure analysis of chitinase a from vibrio harveyi with novel inhibitors… · I5I A606 · binds ASP392, TRP397, ARG463, GLU498

Residues it binds most

TRP 10, ARG 8, ASP 6, GLY 2, THR 6, GLU 4, TYR 4, VAL 4, ALA 2 (residue and the binding sites it lines).

Found with

  • GOL · Glycerol

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