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Ligand · 001

001 · 1-[2,2-difluoro-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-pyridin-3-yl-propyl)-butyl ester

001, 1-[2,2-difluoro-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-pyridin-3-yl-propyl)-butyl ester (C35 H42 F2 N2 O6, 624.7 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry).…

Component
001
Formula
C35 H42 F2 N2 O6
Class
ligand
Structures
2
PDB entries
1

Binding sites

001 in 2 structures; the first of them:

  • 1J4R · FK506 binding protein complexed with fkb-001 · 001 A108 · binds TYR26, PHE36, ASP37, ARG42, PHE46, GLN53, GLU54, VAL55 and 7 more
  • 1J4R · FK506 binding protein complexed with fkb-001 · 001 A108 · binds TYR26, PHE36, ASP37, ARG42, PHE46, GLN53, GLU54, VAL55 and 7 more

Residues it binds most

ILE 6, PHE 6, TYR 6, ARG 6, ASP 6, GLN 6, GLU 6, HIS 6, TRP 6, VAL 6 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • GOL · Glycerol

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