› 5myt

X-ray diffraction
1.61Å resolution

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK921295A at 1.61A resolution

Released:
DOI: 10.2210/pdb5myt/pdb
PDB entry 5myt coloured by chain, front view.
PDB entry 5myt coloured by chain, side view.
PDB entry 5myt coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Mugumbate G, Mendes V, Blaszczyk M, Sabbah M, Papadatos G, Lelievre J, Ballell L, Barros D, Abell C, Blundell TL, Overington JP
Front Pharmacol 8 681 (2017)
PMID: 29018348

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 H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WMC1 (Residues: 2-216; Coverage: 100%)
Gene names: Rv3855, etaR, ethR
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand ZQC 1 x ZQC
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P41212
Unit cell:
a: 121.167Å b: 121.167Å c: 33.716Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.168 0.178
Expression system: Escherichia coli BL21(DE3)

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Citations

6 review citations

Structure-Based Virtual Screening: From Classical to Artificial Intelligence.
Maia et al. (2020)
5 more

1 mention without citation

Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach.
Mugumbate et al. (2017)