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Ligand · X71

X71 · tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate

X71, tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate (C32 H41 N3 O3 S, 547.8 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every…

Component
X71
Formula
C32 H41 N3 O3 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

X71 in 2 structures; the first of them:

  • 7KVM · Human CYP3A4 bound to an inhibitor · X71 A602 · binds ARG105, ARG106, PHE108, SER119, ILE120, PHE215, PHE241, ILE301 and 7 more
  • 7KVM · Human CYP3A4 bound to an inhibitor · X71 A602 · binds ARG106, PHE108, SER119, ILE120, PHE215, PHE241, ILE301, PHE304 and 3 more

Residues it binds most

PHE 2, ILE 2, ALA 2, ARG 2, GLU 2, SER 2, CYS 1, THR 1 (residue and the binding sites it lines).

Found with

  • HEM · Protoporphyrin IX containing Fe

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