› 5qn5

X-ray diffraction
1.89Å resolution

Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G8_2)

Released:
DOI: 10.2210/pdb5qn5/pdb
PDB entry 5qn5 coloured by chain, front view.
PDB entry 5qn5 coloured by chain, side view.
PDB entry 5qn5 coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
Bentley MR, Ilyichova OV, Wang G, Williams ML, Sharma G, Alwan WS, Whitehouse RL, Mohanty B, Scammells PJ, Heras B, Martin JL, Totsika M, Capuano B, Doak BC, Scanlon MJ
J Med Chem 63 6863-6875 (2020)
PMID: 32529824

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-142450 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thiol:disulfide interchange protein DsbA Chains: A, B
Molecule details ›
Chains: A, B
Length: 189 amino acids
Theoretical weight: 21.16 KDa
Source organism: Escherichia coli K-12
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0AEG4 (Residues: 20-208; Coverage: 100%)
Gene names: JW3832, b3860, dsbA, dsf, ppfA
Sequence domains: DSBA-like thioredoxin domain

Ligands and Environments

No bound ligands
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: C2
Unit cell:
a: 117.398Å b: 64.269Å c: 74.635Å
α: 90° β: 125.99° γ: 90°
R-values:
R R work R free
0.232 0.231 0.258
Expression system: Escherichia coli BL21(DE3)

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Citations

4 review citations

Fragment-based drug discovery-the importance of high-quality molecule libraries.
Bon et al. (2022)
3 more