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Ligand · 42A

42A · 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

42A, 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (C8 H5 N3, 143.2 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (3 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the ligands…

Component
42A
Formula
C8 H5 N3
Class
ligand
Structures
4
PDB entries
3

Binding sites

42A in 4 structures; the first of them:

  • 4XRL · Crystal structure at room temperature of Erk2 in complex with an inhibitor · 42A A402 · binds ILE29, VAL37, ALA50, LYS52, GLN103, ASP104, LEU105, MET106 and 1 more
  • 7EAS · Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 · 42A A506 · binds LEU252, ASN255, ALA256, ALA259, ASP290, VAL295, LEU330, LEU346 and 1 more
  • 7EAS · Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 · 42A A506 · binds LEU252, ASN255, ALA256, ALA259, ASP290, VAL295, LEU330, LEU346 and 1 more
  • 7EBB · Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2 · 42A A502 · binds LEU255, ASN258, ALA262, ASP293, VAL298, LEU306, LEU334, LEU350 and 1 more

Residues it binds most

LEU 4, ALA 4, ASP 4, VAL 4, ASN 3, THR 3, GLN 1, ILE 1, LYS 1, MET 1 (residue and the binding sites it lines).

Found with

  • CL · Chloride ion
  • SO4 · Sulfate ion
  • ACT · Acetate ion
  • DMS · Dimethyl sulfoxide
  • ADP · Adenosine-5'-diphosphate
  • MG · Magnesium ion

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