› 3sfi

X-ray diffraction
2.31Å resolution

Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.

Released:
DOI: 10.2210/pdb3sfi/pdb
PDB entry 3sfi coloured by chain, front view.
PDB entry 3sfi coloured by chain, side view.
PDB entry 3sfi coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Ethionamide boosters. 2. Combining bioisosteric replacement and structure-based drug design to solve pharmacokinetic issues in a series of potent 1,2,4-oxadiazole EthR inhibitors.
Flipo M, Desroses M, Lecat-Guillet N, Villemagne B, Blondiaux N, Leroux F, Piveteau C, Mathys V, Flament MP, Siepmann J, Villeret V, Wohlkönig A, Wintjens R, Soror SH, Christophe T, Jeon HK, Locht C, Brodin P, Déprez B, Baulard AR, Willand N
J Med Chem 55 68-83 (2012)
PMID: 22098589

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

1 bound ligand:
Ligand 3SF 1 x 3SF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P41212
Unit cell:
a: 120.76Å b: 120.76Å c: 33.57Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.22 0.218 0.274
Expression system: Escherichia coli

Quick links

Citations

8 review citations

The underling mechanism of bacterial TetR/AcrR family transcriptional repressors.
Deng et al. (2013)
7 more