› 7s1f

X-ray diffraction
1.76Å resolution

Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38)

Released:
DOI: 10.2210/pdb7s1f/pdb
PDB entry 7s1f coloured by chain, front view.
PDB entry 7s1f coloured by chain, side view.
PDB entry 7s1f coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Bradley CD, Whitehouse RL, Rimmer K, Williams M, Heras B, Caria S, Ilyichova O, Vazirani M, Mohanty B, Harper J, Scanlon MJ, Simpson JS
Chemrxiv (2022)

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
UniProt:
  • Canonical: P0AEG4 (Residues: 20-208; Coverage: 100%)
Gene names: JW3832, b3860, dsbA, dsf, ppfA
Sequence domains: DSBA-like thioredoxin domain

Ligands and Environments

3 bound ligands:
Ligand 5VB 1 x 5VB
Ligand CU 2 x CU
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: C2
Unit cell:
a: 116.131Å b: 63.985Å c: 74.333Å
α: 90° β: 126.1° γ: 90°
R-values:
R R work R free
0.163 0.161 0.201
Expression system: Escherichia coli BL21

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