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Ligand · A54

A54 · 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile

A54, 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile (C16 H15 Cl N2 O, 286.8 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues within 4.5 Å, the residues it binds…

Component
A54
Formula
C16 H15 Cl N2 O
Class
ligand
Structures
2
PDB entries
1

Binding sites

A54 in 2 structures; the first of them:

  • 2Y37 · The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide… · A54 A1500 · binds GLN257, TYR341, PRO344, ALA345, VAL346, PHE363, ASN364, GLY365 and 4 more
  • 2Y37 · The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide… · A54 A1500 · binds GLN257, TYR341, PRO344, ALA345, VAL346, PHE363, ASN364, GLY365 and 4 more

Residues it binds most

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

Found with

  • H4B · 5,6,7,8-tetrahydrobiopterin
  • HEM · Protoporphyrin IX containing Fe
  • SO4 · Sulfate ion
  • GOL · Glycerol

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