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Ligand · 3XG

3XG · Ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl) acetate

3XG, Ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl) acetate (C21 H25 N3 O3 S2, 431.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site…

Component
3XG
Formula
C21 H25 N3 O3 S2
Class
ligand
Structures
2
PDB entries
1

Binding sites

3XG in 2 structures; the first of them:

  • 4X4L · Structure of human ALDH1A1 with inhibitor CM037 · 3XG A603 · binds SER121, ASP122, GLY125, THR129, PHE171, VAL174, MET175, TRP178 and 11 more
  • 4X4L · Structure of human ALDH1A1 with inhibitor CM037 · 3XG A603 · binds SER121, ASP122, GLY125, THR129, PHE171, VAL174, MET175, TRP178 and 11 more

Residues it binds most

VAL 2, CYS 2, GLY 2, PHE 2, SER 2, TYR 2, ALA 2, ASP 2, ILE 2, MET 2 (residue and the binding sites it lines).

Found with

  • NAI · 1,4-dihydronicotinamide adenine dinucleotide
  • NA · Sodium ion
  • YB · Ytterbium (III) ion
  • CL · Chloride ion

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