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Ligand · XS1

XS1 · 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20), 11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

XS1, 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20), 11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine (C30 H32 N8 O, 520.6 g/mol), in the MolNFT structures on GenesisL1…

Component
XS1
Formula
C30 H32 N8 O
Class
ligand
Structures
2
PDB entries
1

Binding sites

XS1 in 2 structures; the first of them:

  • 7LAN · CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA… · XS1 B605 · binds GLN91, HIS95, PHE99, THR100, LEU216, ASP218, PRO220, THR238 and 5 more
  • 7LAN · Crystal structure of myeloperoxidase subform C (mpo) complex with compound-30 aka… · XS1 B605 · binds GLN91, HIS95, PHE99, PRO220, THR238, ARG239, GLU242, PHE366 and 1 more

Residues it binds most

PHE 8, THR 8, ASP 7, LEU 7, GLU 8, ARG 8, HIS 8, PRO 8, GLN 7, VAL 6 (residue and the binding sites it lines).

Found with

  • HEM · Protoporphyrin IX containing Fe
  • CA · Calcium ion
  • BMA · beta-D-mannopyranose
  • FUC · alpha-L-fucopyranose
  • MAN · alpha-D-mannopyranose
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • CL · Chloride ion

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