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Ligand · DOO

DOO · 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine

DOO, 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine (C22 H23 F N8 O, 434.5 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (3 PDB…

Component
DOO
Formula
C22 H23 F N8 O
Class
ligand
Structures
6
PDB entries
3

Binding sites

DOO in 6 structures; the first of them:

  • 4K4O · The DNA Gyrase B ATP binding domain of Enterococcus faecalis in complex with a small… · DOO A301 · binds ILE45, ASN48, SER49, GLU52, VAL73, ASP75, ARG78, GLY79 and 8 more
  • 4KFG · The DNA Gyrase B ATP binding domain of Escherichia coli in complex with a small molecule… · DOO A303 · binds VAL43, ASN46, ALA47, GLU50, VAL71, GLN72, ASP73, ARG76 and 8 more
  • 4KQV · Topoisomerase iv atp binding domain of francisella tularensis in complex with a small… · DOO A403 · binds ILE38, ASN41, SER42, GLU45, VAL66, ALA67, ASP68, ARG71 and 9 more
  • 4K4O · The DNA gyrase B ATP binding domain of enterococcus faecalis in complex with a small… · DOO A301 · binds ILE45, ASN48, SER49, GLU52, VAL73, ASP75, ARG78, GLY79 and 8 more
  • 4KFG · The DNA gyrase B ATP binding domain of escherichia COLI in complex with a small molecule… · DOO A303 · binds VAL43, ASN46, ALA47, GLU50, VAL71, GLN72, ASP73, ARG76 and 8 more
  • 4KQV · Topoisomerase IV ATP binding domain of francisella tularensis in complex with a small… · DOO A403 · binds ILE38, ASN41, SER42, GLU45, VAL66, ALA67, ASP68, ARG71 and 9 more

Residues it binds most

VAL 10, ILE 10, ARG 10, ASP 10, ASN 10, GLU 10, GLY 10, PRO 10, THR 10, ALA 8 (residue and the binding sites it lines).

Found with

  • IOD · Iodide ion
  • SO4 · Sulfate ion
  • TBU · Tertiary-butyl alcohol

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