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Ligand · MI1

MI1 · 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile

MI1, 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile (C16 H20 N6 O, 312.4 g/mol), in the MolNFT structures on GenesisL1: bound in 10 records (5 PDB entries). Every binding site with…

Component
MI1
Formula
C16 H20 N6 O
Class
ligand
Structures
10
PDB entries
5

Binding sites

MI1 in 10 structures; the first of them:

  • 3EYG · Crystal structures of JAK1 and JAK2 inhibitor complexes · MI1 A1 · binds LEU881, GLY882, GLU883, GLY884, GLY887, LYS888, VAL889, ALA906 and 13 more
  • 3FUP · Crystal structures of JAK1 and JAK2 inhibitor complexes · MI1 A1 · binds LEU855, GLY856, LYS857, GLY858, GLY861, SER862, VAL863, ALA880 and 14 more
  • 3LXK · Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in… · MI1 A1125 · binds LEU828, GLY829, LYS830, GLY831, GLY834, SER835, VAL836, ALA853 and 14 more
  • 3LXN · Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in… · MI1 A1 · binds LEU903, GLY904, GLU905, GLY906, HIS907, GLY909, LYS910, VAL911 and 14 more
  • 4OTI · Crystal Structure of PRK1 Catalytic Domain in Complex with Tofacitinib · MI1 A1001 · binds LEU627, GLY628, ARG629, GLY630, GLY633, LYS634, VAL635, ALA648 and 12 more
  • 3EYG · Crystal structures of JAK1 and JAK2 inhibitor complexes · MI1 A1 · binds LEU881, GLY882, GLU883, GLY884, GLY887, LYS888, VAL889, ALA906 and 13 more
  • 3FUP · Crystal structures of JAK1 and JAK2 inhibitor complexes · MI1 A1 · binds LEU855, GLY856, LYS857, GLY858, GLY861, SER862, VAL863, ALA880 and 14 more
  • 3LXK · Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in… · MI1 A1125 · binds LEU828, GLY829, LYS830, GLY831, GLY834, SER835, VAL836, ALA853 and 14 more
  • 3LXN · Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in… · MI1 A1 · binds LEU903, GLY904, GLU905, GLY906, HIS907, GLY909, LYS910, VAL911 and 14 more
  • 4OTI · Crystal structure of PRK1 catalytic domain in complex with tofacitinib · MI1 A1001 · binds LEU627, GLY628, ARG629, GLY630, GLY633, LYS634, VAL635, ALA648 and 12 more

Residues it binds most

GLY 12, LEU 12, LYS 12, VAL 12, ALA 12, GLU 12, SER 12, ASP 12, ARG 12, ASN 12 (residue and the binding sites it lines).

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