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Ligand · A1AEK

A1AEK · 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

A1AEK, 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium (C13 H21 N4 O8 P2 S +1, 455.3 g/mol), in the MolNFT structures on GenesisL1: bound in 2…

Component
A1AEK
Formula
C13 H21 N4 O8 P2 S +1
Class
ligand
Structures
2
PDB entries
2

Binding sites

A1AEK in 2 structures; the first of them:

  • 8VZC · Crystal Structure of 2-Hydroxyacyl-CoA Lyase/Synthse ApbHACS from Alphaproteobacteria… · A1AEK A601 · binds TYR371, GLY392, ALA393, ASN394, THR395, GLY418, THR419, MET420 and 19 more
  • 8VZE · Crystal Structure of 2-Hydroxyacyl-CoA lyase/synthase TbHACS from Thermoflexaceae… · A1AEK A601 · binds TYR367, GLY388, ALA389, SER390, THR391, GLY414, THR415, MET416 and 10 more

Residues it binds most

GLY 6, ALA 6, THR 6, ASN 6, ILE 6, MET 6, PHE 6, SER 6, VAL 4, ASP 6 (residue and the binding sites it lines).

Found with

  • ADP · Adenosine-5'-diphosphate
  • MG · Magnesium ion
  • EDO · 1,2-ethanediol
  • COA · Coenzyme A
  • FYN · S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} thioformate
  • PO4 · Phosphate ion
  • PEG · Di(hydroxyethyl)ether

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