7AGU

Structure of the S726F mutant of AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis acylated with MethylMalonyl-coenzyme A


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.10 Å
  • R-Value Free: 0.208 
  • R-Value Work: 0.183 
  • R-Value Observed: 0.184 

Starting Model: experimental
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This is version 1.3 of the entry. See complete history


Literature

Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases.

Grabowska, A.D.Brison, Y.Maveyraud, L.Gavalda, S.Faille, A.Nahoum, V.Bon, C.Guilhot, C.Pedelacq, J.D.Chalut, C.Mourey, L.

(2020) ACS Chem Biol 15: 3206-3216

  • DOI: https://doi.org/10.1021/acschembio.0c00772
  • Primary Citation of Related Structures:  
    7AGP, 7AGQ, 7AGR, 7AGS, 7AGT, 7AGU, 7AHB, 7AKC

  • PubMed Abstract: 

    Mycobacterium tuberculosis is the causative agent of the tuberculosis disease, which claims more human lives each year than any other bacterial pathogen. M. tuberculosis and other mycobacterial pathogens have developed a range of unique features that enhance their virulence and promote their survival in the human host. Among these features lies the particular cell envelope with high lipid content, which plays a substantial role in mycobacterial pathogenicity. Several envelope components of M. tuberculosis and other mycobacteria, e.g., mycolic acids, phthiocerol dimycocerosates, and phenolic glycolipids, belong to the "family" of polyketides, secondary metabolites synthesized by fascinating versatile enzymes-polyketide synthases. These megasynthases consist of multiple catalytic domains, among which the acyltransferase domain plays a key role in selecting and transferring the substrates required for polyketide extension. Here, we present three new crystal structures of acyltransferase domains of mycobacterial polyketide synthases and, for one of them, provide evidence for the identification of residues determining extender unit specificity. Unravelling the molecular basis for such specificity is of high importance considering the role played by extender units for the final structure of key mycobacterial components. This work provides major advances for the use of mycobacterial polyketide synthases as potential therapeutic targets and, more generally, contributes to the prediction and bioengineering of polyketide synthases with desired specificity.


  • Organizational Affiliation

    Institut de Pharmacologie et de Biologie Structurale, IPBS, Université de Toulouse, CNRS, UPS, 31077 Toulouse, France.


Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Mycocerosic acid synthase
A, B
439Mycobacterium tuberculosis variant bovis AF2122/97Mutation(s): 1 
Gene Names: masBQ2027_MB2965C
EC: 2.3.1.111
UniProt
Find proteins for Q02251 (Mycobacterium bovis (strain ATCC BAA-935 / AF2122/97))
Explore Q02251 
Go to UniProtKB:  Q02251
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ02251
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.10 Å
  • R-Value Free: 0.208 
  • R-Value Work: 0.183 
  • R-Value Observed: 0.184 
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 148.15α = 90
b = 157.975β = 90
c = 116.299γ = 90
Software Package:
Software NamePurpose
BUSTERrefinement
REFMACrefinement
XDSdata processing
Cootmodel building
XDSdata reduction
XDSdata scaling
REFMACphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Agence Nationale de la Recherche (ANR)FranceANR-09-BLAN-0298-01

Revision History  (Full details and data files)

  • Version 1.0: 2020-12-16
    Type: Initial release
  • Version 1.1: 2020-12-30
    Changes: Database references
  • Version 1.2: 2021-07-14
    Changes: Data collection
  • Version 1.3: 2024-01-31
    Changes: Data collection, Database references, Refinement description