› 4m3g

X-ray diffraction
2.3Å resolution

Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches

Released:
DOI: 10.2210/pdb4m3g/pdb
PDB entry 4m3g coloured by chain, front view.
PDB entry 4m3g coloured by chain, side view.
PDB entry 4m3g coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Ligand efficiency driven design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging, and linking approaches.
Villemagne B, Flipo M, Blondiaux N, Crauste C, Malaquin S, Leroux F, Piveteau C, Villeret V, Brodin P, Villoutreix BO, Sperandio O, Soror SH, Wohlkönig A, Wintjens R, Deprez B, Baulard AR, Willand N
J Med Chem 57 4876-88 (2014)
PMID: 24818704

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: 216 amino acids
Theoretical weight: 23.78 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P9WMC1 (Residues: 1-216; Coverage: 100%)
Gene names: Rv3855, etaR, ethR
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 2G1 1 x 2G1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P41212
Unit cell:
a: 121.85Å b: 121.85Å c: 34.154Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.2 0.24
Expression system: Escherichia coli BL21

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Citations

12 review citations

Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review.
Karrouchi et al. (2018)
11 more