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Ligand · X6S

X6S · tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

X6S, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate (C35 H41 N3 O3 S, 583.8 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
X6S
Formula
C35 H41 N3 O3 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

X6S in 2 structures; the first of them:

  • 7KVO · Human CYP3A4 bound to an inhibitor · X6S A603 · binds ARG105, ARG106, PRO107, PHE108, SER119, ILE120, LEU210, LEU211 and 8 more
  • 7KVO · Human CYP3A4 bound to an inhibitor · X6S A603 · binds ARG105, ARG106, PRO107, PHE108, SER119, ILE120, LEU210, LEU211 and 7 more

Residues it binds most

PHE 4, ILE 4, ALA 4, ARG 4, LEU 4, GLU 4, SER 4, THR 4, PRO 3, CYS 2 (residue and the binding sites it lines).

Found with

  • HEM · Protoporphyrin IX containing Fe
  • SO4 · Sulfate ion

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