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Ligand · X7J

X7J · tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

X7J, tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate (C31 H39 N3 O3 S, 533.7 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry).…

Component
X7J
Formula
C31 H39 N3 O3 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

X7J in 2 structures; the first of them:

  • 7KVK · Human CYP3A4 bound to an inhibitor · X7J A602 · binds PHE57, PHE108, MET114, SER119, ILE120, LEU210, LEU211, PHE213 and 8 more
  • 7KVK · Human CYP3A4 bound to an inhibitor · X7J A602 · binds PHE108, SER119, ILE120, LEU210, LEU211, PHE213, PHE241, ILE301 and 4 more

Residues it binds most

PHE 4, ILE 4, LEU 4, ALA 4, SER 4, THR 4, ARG 3, MET 2, GLY 1 (residue and the binding sites it lines).

Found with

  • HEM · Protoporphyrin IX containing Fe
  • SO4 · Sulfate ion
  • EDO · 1,2-ethanediol
  • GOL · Glycerol

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