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Ligand · 1XI

1XI · ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide

1XI, ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide (C16 H21 N3 O3 S, 335.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2…

Component
1XI
Formula
C16 H21 N3 O3 S
Class
ligand
Structures
2
PDB entries
2

Binding sites

1XI in 2 structures; the first of them:

  • 7OU6 · Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines · 1XI AAA1001 · binds GLY67, PHE68, TYR69, LYS98, ASP174, ASP175, CYS215, TYR219 and 12 more
  • 7OU8 · Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines · 1XI AAA801 · binds GLY135, PHE136, TYR137, LYS166, ASP242, ASP243, CYS278, TYR282 and 11 more

Residues it binds most

ASP 4, TYR 4, TRP 4, ASN 4, PHE 4, VAL 4, CYS 4, GLY 4, LYS 4, THR 4 (residue and the binding sites it lines).

Found with

  • CA · Calcium ion
  • EDO · 1,2-ethanediol

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