› 5ip6

X-ray diffraction
1.93Å resolution

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-((tetrahydrofuran-3-yl)methyl)pyrrolidine-1-carboxamide at 1.93A resolution

Released:
DOI: 10.2210/pdb5ip6/pdb
PDB 5ip6 coloured by chain and viewed from the front.
PDB 5ip6 coloured by chain and viewed from the side.
PDB 5ip6 coloured by chain and viewed from the top.
Source organism: Mycobacterium tuberculosis H37Ra
Primary publication:
Fragment-sized EthR inhibitors exhibit exceptionally strong ethionamide boosting effect in whole cell Mycobacterium tuberculosis assays.
Nikiforov PO, Blaszczyk M, Surade S, Boshoff HI, Sajid A, Delorme V, Deboosere N, Brodin P, Baulard AR, Barry CE, Blundell TL, Abell C
ACS Chem. Biol. (2017)
PMID: 28314097

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
HTH tetR-type domain-containing protein Chain: A
Molecule details ›
Chain: A
Length: 216 amino acids
Theoretical weight: 23.78 KDa
Source organism: Mycobacterium tuberculosis H37Ra
Expression system: Escherichia coli
UniProt:
  • Canonical: A5U9I4 (Residues: 1-216; Coverage: 100%)
Gene names: MRA_3895, ethR
Sequence domains: Bacterial regulatory proteins, tetR family
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 6C9 1 x 6C9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P41212
Unit cell:
a: 120.81Å b: 120.81Å c: 33.736Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.214 0.213 0.238
Expression system: Escherichia coli

Quick links

Citations

6 review citations

Fragment-Based Drug Discovery against Mycobacteria: The Success and Challenges.
Togre et al. (2022)
5 more

1 mention without citation

Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
Nikiforov et al. (2017)