4P06

Bacterial arylsulfate sulfotransferase (ASST) H436N mutant with 4-methylumbelliferyl sulfate (MUS) in the active site


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 0.185 
  • R-Value Work: 0.163 
  • R-Value Observed: 0.170 

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Ligand Structure Quality Assessment 


This is version 2.2 of the entry. See complete history


Literature

Structural and mechanistic insights into the PAPS-independent sulfotransfer catalyzed by bacterial aryl sulfotransferase and the role of the DsbL/Dsbl system in its folding.

Malojcic, G.Owen, R.L.Glockshuber, R.

(2014) Biochemistry 53: 1870-1877

  • DOI: https://doi.org/10.1021/bi401725j
  • Primary Citation of Related Structures:  
    4P04, 4P05, 4P06, 4P07

  • PubMed Abstract: 

    Bacterial aryl sulfotransferases (ASSTs) catalyze sulfotransfer from a phenolic sulfate to a phenol. These enzymes are frequently found in pathogens and upregulated during infection. Their mechanistic understanding is very limited, and their natural substrates are unknown. Here, the crystal structures of Escherichia coli CFT073 ASST trapped in its presulfurylation state with model donor substrates bound in the active site are reported, which reveal the molecular interactions governing substrate recognition. Furthermore, spectroscopic titrations with donor substrates and sulfurylation kinetics of ASST illustrate that this enzyme binds substrates in a 1:1 stoichiometry and that the active sites of the ASST homooligomer act independently. Mass spectrometry and crystallographic experiments of ASST incubated with human urine demonstrate that urine contains a sulfuryl donor substrate. In addition, we examined the capability of the two paralogous dithiol oxidases present in uropathogenic E. coli CFT073, DsbA, and the ASST-specific enzyme DsbL, to introduce the single, conserved disulfide bond into ASST. We show that DsbA and DsbL introduce the disulfide bond into unfolded ASST at similar rates. Hence, a chaperone effect of DsbL, not present in DsbA, appears to be responsible for the dependence of efficient ASST folding on DsbL in vivo. The conservation of paralogous dithiol oxidases with different substrate specificities in certain bacterial strains may therefore be a consequence of the complex folding pathways of their substrate proteins.


  • Organizational Affiliation

    Institute of Molecular Biology and Biophysics, ETH Zurich , CH-8093 Zurich, Switzerland.


Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Arylsulfate sulfotransferase AssT
A, B
571Escherichia coli CFT073Mutation(s): 1 
Gene Names: assTLF82_506
EC: 2.8.2.22
UniProt
Find proteins for A0A0D6H805 (Escherichia coli)
Explore A0A0D6H805 
Go to UniProtKB:  A0A0D6H805
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A0D6H805
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 0.185 
  • R-Value Work: 0.163 
  • R-Value Observed: 0.170 
  • Space Group: P 32 1 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 181.533α = 90
b = 181.533β = 90
c = 100.38γ = 120
Software Package:
Software NamePurpose
PHENIXrefinement
REFMACrefinement
SCALAdata scaling
XDSdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Schweizerische Nationalfonds and ETH Zurich in the framework of the NCCR Structural Biology programSwitzerland--

Revision History  (Full details and data files)

  • Version 1.0: 2014-03-26
    Type: Initial release
  • Version 1.1: 2014-10-01
    Changes: Database references
  • Version 2.0: 2017-09-27
    Changes: Atomic model, Database references, Derived calculations, Other, Refinement description, Source and taxonomy, Structure summary
  • Version 2.1: 2017-11-01
    Changes: Author supporting evidence
  • Version 2.2: 2023-09-27
    Changes: Data collection, Database references, Refinement description