› 4dw6

X-ray diffraction
2Å resolution

Novel N-phenyl-phenoxyacetamide derivatives as potential EthR inhibitors and ethionamide boosters. Discovery and optimization using High-Throughput Synthesis.

Released:
DOI: 10.2210/pdb4dw6/pdb
PDB entry 4dw6 coloured by chain, front view.
PDB entry 4dw6 coloured by chain, side view.
PDB entry 4dw6 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis.
Flipo M, Willand N, Lecat-Guillet N, Hounsou C, Desroses M, Leroux F, Lens Z, Villeret V, Wohlkönig A, Wintjens R, Christophe T, Kyoung Jeon H, Locht C, Brodin P, Baulard AR, Déprez B
J Med Chem 55 6391-402 (2012)
PMID: 22738293

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161781 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
HTH-type transcriptional regulator EthR Chain: A
Molecule details ›
Chain: A
Length: 236 amino acids
Theoretical weight: 25.95 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WMC1 (Residues: 1-216; Coverage: 100%)
Gene names: Rv3855, etaR, ethR
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 0MN 1 x 0MN
Ligand NH4 1 x NH4
Ligand GOL 3 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P41212
Unit cell:
a: 121.41Å b: 121.41Å c: 33.803Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.219
Expression system: Escherichia coli

Quick links

Citations

12 review citations

The TetR family of regulators.
Cuthbertson et al. (2013)
11 more

1 mention without citation

Oleoyl coenzyme A regulates interaction of transcriptional regulator RaaS (Rv1219c) with DNA in mycobacteria.
Turapov et al. (2014)