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Ligand · F91

F91 · N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

F91, N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (C14 H14 N2 O2, 242.3 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it…

Component
F91
Formula
C14 H14 N2 O2
Class
ligand
Structures
3
PDB entries
2

Binding sites

F91 in 3 structures; the first of them:

  • 5MB0 · Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin · F91 A340 · binds ASP35, TYR79, ASP81, SER83, PHE116, LEU125, GLY221, THR222
  • 5MB0 · Cocktail experiment a: fragments 63, 267, and 291 in complex with endothiapepsin · F91 A340 · binds ASP35, TYR79, ASP81, SER83, PHE116, LEU125, GLY221, THR222
  • 5RP7 · Pandda analysis group deposition -- proteinase K changed state model for fragment frag… · F91 A1002 · binds HIS69, LEU133, GLY134, GLY135, ALA158, GLY160, ASN161, THR223 and 1 more

Residues it binds most

LEU 5, ASP 4, PHE 4, GLY 3, THR 5, SER 3, ILE 2, PRO 2, TYR 2, VAL 2 (residue and the binding sites it lines).

Found with

  • 47V · 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide
  • F63 · N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine
  • DMS · Dimethyl sulfoxide
  • GOL · Glycerol
  • SO4 · Sulfate ion

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