› 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
OpenAccess logo 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-552208 (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)