› 5f0c

X-ray diffraction
1.87Å resolution

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium tuberculosis in complex with compound 4 at 1.87A resolution

Released:
DOI: 10.2210/pdb5f0c/pdb
PDB entry 5f0c coloured by chain, front view.
PDB entry 5f0c coloured by chain, side view.
PDB entry 5f0c coloured by chain, top view.
Source organism: Mycobacterium tuberculosis CDC1551
Primary publication:
A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Nikiforov PO, Surade S, Blaszczyk M, Delorme V, Brodin P, Baulard AR, Blundell TL, Abell C
OpenAccess logo Org Biomol Chem 14 2318-26 (2016)
PMID: 26806381

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: 228 amino acids
Theoretical weight: 25.26 KDa
Source organism: Mycobacterium tuberculosis CDC1551
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WMC1 (Residues: 2-216; Coverage: 100%)
Gene names: Rv3855, etaR, ethR
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 5TE 1 x 5TE
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P41212
Unit cell:
a: 121.74Å b: 121.74Å c: 33.78Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.196 0.234
Expression system: Escherichia coli

Quick links

Citations

9 review citations

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery.
de Souza Neto et al. (2020)
8 more

1 mention without citation

A fragment merging approach towards the development of small molecule inhibitors of Mycobacterium tuberculosis EthR for use as ethionamide boosters.
Nikiforov et al. (2016)