› 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 entry 5ip6 coloured by chain, front view.
PDB entry 5ip6 coloured by chain, side view.
PDB entry 5ip6 coloured by chain, top view.
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 12 1390-1396 (2017)
PMID: 28314097

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-107750 (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:
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

7 review citations

Functional Mechanism of the Efflux Pumps Transcription Regulators From Pseudomonas aeruginosa Based on 3D Structures.
Housseini B Issa et al. (2018)
6 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)