› 8cci

X-ray diffraction
1.56Å resolution

Crystal structure of Mycobacterium smegmatis thioredoxin reductase

Released:
DOI: 10.2210/pdb8cci/pdb
PDB entry 8cci coloured by chain, front view.
PDB entry 8cci coloured by chain, side view.
PDB entry 8cci coloured by chain, top view.
Source organism: Mycolicibacterium smegmatis MC2 155
Primary publication:
Novel starting points for fragment-based drug design against mycobacterial thioredoxin reductase identified using crystallographic fragment screening.
Füsser FT, Wollenhaupt J, Weiss MS, Kümmel D, Koch O
OpenAccess logo Acta Crystallogr D Struct Biol (2023)
PMID: 37574972

Function and Biology Details

Reaction catalysed: 
Thioredoxin + NADP(+) = thioredoxin disulfide + NADPH
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-106505 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thioredoxin reductase Chain: A
Molecule details ›
Chain: A
Length: 319 amino acids
Theoretical weight: 34.58 KDa
Source organism: Mycolicibacterium smegmatis MC2 155
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A0R7I9 (Residues: 1-311; Coverage: 100%)
Gene names: MSMEG_6933, trxB
Sequence domains: Pyridine nucleotide-disulphide oxidoreductase

Ligands and Environments


Cofactor: Ligand FAD 1 x FAD
3 bound ligands:
Ligand GOL 1 x GOL
Ligand MLI 2 x MLI
Ligand MG 1 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P3121
Unit cell:
a: 67.79Å b: 67.79Å c: 155.11Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.21 0.209 0.235
Expression system: Escherichia coli BL21(DE3)

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Citations

1 mention without citation

Novel starting points for fragment-based drug design against mycobacterial thioredoxin reductase identified using crystallographic fragment screening.
Füsser et al. (2023)