3RYK

1.63 Angstrom resolution crystal structure of dTDP-4-dehydrorhamnose 3,5-epimerase (rfbC) from Bacillus anthracis str. Ames with TDP and PPi bound


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.63 Å
  • R-Value Free: 0.160 
  • R-Value Work: 0.123 
  • R-Value Observed: 0.125 

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Ligand Structure Quality Assessment 


This is version 2.4 of the entry. See complete history


Literature

Structure of the Bacillus anthracis dTDP-L-rhamnose-biosynthetic enzyme dTDP-4-dehydrorhamnose 3,5-epimerase (RfbC).

Shornikov, A.Tran, H.Macias, J.Halavaty, A.S.Minasov, G.Anderson, W.F.Kuhn, M.L.

(2017) Acta Crystallogr F Struct Biol Commun 73: 664-671

  • DOI: https://doi.org/10.1107/S2053230X17015849
  • Primary Citation of Related Structures:  
    3RYK

  • PubMed Abstract: 

    The exosporium layer of Bacillus anthracis spores is rich in L-rhamnose, a common bacterial cell-wall component, which often contributes to the virulence of pathogens by increasing their adherence and immune evasion. The biosynthetic pathway used to form the activated L-rhamnose donor dTDP-L-rhamnose consists of four enzymes (RfbA, RfbB, RfbC and RfbD) and is an attractive drug target because there are no homologs in mammals. It was found that co-purifying and screening RfbC (dTDP-6-deoxy-D-xylo-4-hexulose 3,5-epimerase) from B. anthracis in the presence of the other three B. anthracis enzymes of the biosynthetic pathway yielded crystals that were suitable for data collection. RfbC crystallized as a dimer and its structure was determined at 1.63 Å resolution. Two different ligands were bound in the protein structure: pyrophosphate in the active site of one monomer and dTDP in the other monomer. A structural comparison with RfbC homologs showed that the key active-site residues are conserved across kingdoms.


  • Organizational Affiliation

    Department of Chemistry and Biochemistry, San Francisco State University, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
dTDP-4-dehydrorhamnose 3,5-epimerase
A, B
205Bacillus anthracis str. AmesMutation(s): 0 
Gene Names: BAS1136BA_1229GBAA_1229rfbC
EC: 5.1.3.13
UniProt
Find proteins for A0A6L7H6N0 (Bacillus anthracis)
Explore A0A6L7H6N0 
Go to UniProtKB:  A0A6L7H6N0
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A6L7H6N0
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
TYD
Query on TYD

Download Ideal Coordinates CCD File 
D [auth B]THYMIDINE-5'-DIPHOSPHATE
C10 H16 N2 O11 P2
UJLXYODCHAELLY-XLPZGREQSA-N
POP
Query on POP

Download Ideal Coordinates CCD File 
C [auth A]PYROPHOSPHATE 2-
H2 O7 P2
XPPKVPWEQAFLFU-UHFFFAOYSA-L
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.63 Å
  • R-Value Free: 0.160 
  • R-Value Work: 0.123 
  • R-Value Observed: 0.125 
  • Space Group: P 3
  • Diffraction Data: https://doi.org/10.18430/M33RYK
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 86.652α = 90
b = 86.652β = 90
c = 45.101γ = 120
Software Package:
Software NamePurpose
Blu-Icedata collection
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2011-05-25
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 2.0: 2017-06-21
    Changes: Advisory, Atomic model, Derived calculations
  • Version 2.1: 2017-11-08
    Changes: Refinement description
  • Version 2.2: 2017-12-13
    Changes: Database references
  • Version 2.3: 2018-04-18
    Changes: Data collection, Database references
  • Version 2.4: 2023-09-13
    Changes: Data collection, Database references, Derived calculations, Refinement description