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Ligand · 1QE

1QE · N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide

1QE, N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide (C24 H22 N4 S2, 430.6 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…

Component
1QE
Formula
C24 H22 N4 S2
Class
ligand
Structures
4
PDB entries
2

Binding sites

1QE in 4 structures; the first of them:

  • 4KCI · Structure of neuronal nitric oxide synthase heme domain in complex with… · 1QE A804 · binds MET336, LEU337, GLN478, PRO565, ALA566, VAL567, PHE584, SER585 and 7 more
  • 4UGM · Structure of Bacillus subtilis Nitric Oxide Synthase in complex with… · 1QE A804 · binds HIS128, PRO216, ILE218, ASP220, PHE235, ASN236, GLY237, TRP238 and 7 more
  • 4KCI · Structure of neuronal nitric oxide synthase heme domain in complex with… · 1QE A804 · binds MET336, LEU337, GLN478, PRO565, ALA566, VAL567, PHE584, SER585 and 7 more
  • 4UGM · Structure of bacillus subtilis nitric oxide synthase in complex with… · 1QE A804 · binds HIS128, PRO216, ILE218, ASP220, PHE235, ASN236, GLY237, TRP238 and 7 more

Residues it binds most

TRP 6, TYR 6, MET 6, GLU 6, GLY 6, PHE 6, PRO 6, ALA 4, GLN 4, LEU 4 (residue and the binding sites it lines).

Found with

  • H4B · 5,6,7,8-tetrahydrobiopterin
  • HEM · Protoporphyrin IX containing Fe
  • ZN · Zinc ion
  • CL · Chloride ion
  • ACT · Acetate ion

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