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Ligand · R58

R58 · 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid

R58, 3-[(4-ethoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid (C19 H16 F3 N3 O3, 391.3 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues within 4.5 Å…

Component
R58
Formula
C19 H16 F3 N3 O3
Class
ligand
Structures
2
PDB entries
1

Binding sites

R58 in 2 structures; the first of them:

  • 4P8M · Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor… · R58 A502 · binds TYR60, GLY117, HIS132, GLY133, LYS134, SER228, TRP230, TYR314 and 7 more
  • 4P8M · Crystal structure of M. tuberculosis DPRE1 in complex with the non- covalent inhibitor… · R58 A502 · binds TYR60, GLY117, HIS132, GLY133, LYS134, SER228, TRP230, TYR314 and 7 more

Residues it binds most

LYS 4, GLN 4, GLY 4, TYR 4, ASN 4, HIS 4, LEU 4, SER 4, TRP 4, VAL 4 (residue and the binding sites it lines).

Found with

  • 2J3 · (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
  • FAD · Flavin-adenine dinucleotide
  • IMD · Imidazole

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