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Ligand · JRI

JRI · (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide

JRI, (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide (C20 H22 F N5 O2, 383.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries). Every binding site…

Component
JRI
Formula
C20 H22 F N5 O2
Class
ligand
Structures
2
PDB entries
2

Binding sites

JRI in 2 structures; the first of them:

  • 7YTP · TLR7 in complex with an inhibitor · JRI A1006 · binds TYR264, ASN265, PHE349, PHE351, GLU352, LEU353, GLN354, VAL355 and 10 more
  • 7YTX · Crystal structure of TLR8 in complex with its antagonist · JRI A901 · binds PHE261, ASN262, PHE346, TYR348, ILE349, LYS350, GLY351, SER352 and 12 more

Residues it binds most

PHE 4, VAL 4, GLN 4, GLY 4, TYR 4, SER 4, GLU 4, ILE 2, LEU 2, ASN 3 (residue and the binding sites it lines).

Found with

  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • BMA · beta-D-mannopyranose
  • MAN · alpha-D-mannopyranose

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