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Ligand · N39

N39 · O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl) sulfonylamino]pent-2-ene-1,2,5-tricarboxylate

N39, O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl) sulfonylamino]pent-2-ene-1,2,5-tricarboxylate (C31 H36 N2 O8 S, 596.7 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry).…

Component
N39
Formula
C31 H36 N2 O8 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

N39 in 2 structures; the first of them:

  • 8ABX · Crystal structure of IDO1 in complex with Apoxidole-1 · N39 A508 · binds TYR126, CYS129, VAL130, PHE163, SER167, GLU171, ILE217, PHE226 and 11 more
  • 8ABX · Crystal structure of IDO1 in complex with apoxidole-1 · N39 A508 · binds TYR126, CYS129, VAL130, PHE163, SER167, GLU171, ILE217, PHE226 and 11 more

Residues it binds most

PHE 2, SER 2, GLN 2, GLY 2, ILE 2, TYR 2, ALA 2, CYS 2, GLU 2, HIS 2 (residue and the binding sites it lines).

Found with

  • N2U · O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate
  • PG4 · Tetraethylene glycol
  • PGE · Triethylene glycol

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