8OYG

Crystal structure of ASBTNM in complex with pantoate


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.266 
  • R-Value Work: 0.226 
  • R-Value Observed: 0.228 

Starting Model: experimental
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Literature

Mechanism of substrate binding and transport in BASS transporters.

Becker, P.Naughton, F.B.Brotherton, D.H.Pacheco-Gomez, R.Beckstein, O.Cameron, A.D.

(2023) bioRxiv 

  • DOI: https://doi.org/10.1101/2023.06.02.543391
  • Primary Citation of Related Structures:  
    8OYF, 8OYG

  • PubMed Abstract: 

    The Bile Acid Sodium Symporter (BASS) family transports a wide array of molecules across membranes, including bile acids in humans, and small metabolites in plants. These transporters, many of which are sodium-coupled, have been shown to use an elevator mechanism of transport, but exactly how substrate binding is coupled to sodium ion binding and transport is not clear. Here we solve the crystal structure at 2.3 Å of a transporter from Neisseria Meningitidis (ASBT NM ) in complex with pantoate, a potential substrate of ASBT NM . The BASS family is characterised by two helices that cross-over in the centre of the protein in an arrangement that is intricately held together by two sodium ions. We observe that the pantoate binds, specifically, between the N-termini of two of the opposing helices in this cross-over region. During molecular dynamics simulations the pantoate remains in this position when sodium ions are present but is more mobile in their absence. Comparison of structures in the presence and absence of pantoate demonstrates that pantoate elicits a conformational change in one of the cross-over helices. This modifies the interface between the two domains that move relative to one another to elicit the elevator mechanism. These results have implications, not only for ASBT NM but for the BASS family as a whole and indeed other transporters that work through the elevator mechanism.


  • Organizational Affiliation

    School of Life Sciences, University of Warwick, Gibbet Hill Road, Coventry, CV4 7AL, U.K.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Transporter323Neisseria meningitidis MC58Mutation(s): 0 
Gene Names: NMB0705
Membrane Entity: Yes 
UniProt
Find proteins for Q9K0A9 (Neisseria meningitidis serogroup B (strain ATCC BAA-335 / MC58))
Explore Q9K0A9 
Go to UniProtKB:  Q9K0A9
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ9K0A9
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
OLC
Query on OLC

Download Ideal Coordinates CCD File 
E [auth A](2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate
C21 H40 O4
RZRNAYUHWVFMIP-GDCKJWNLSA-N
PAF (Subject of Investigation/LOI)
Query on PAF

Download Ideal Coordinates CCD File 
D [auth A]PANTOATE
C6 H11 O4
OTOIIPJYVQJATP-BYPYZUCNSA-M
CD
Query on CD

Download Ideal Coordinates CCD File 
F [auth A],
G [auth A]
CADMIUM ION
Cd
WLZRMCYVCSSEQC-UHFFFAOYSA-N
NA
Query on NA

Download Ideal Coordinates CCD File 
B [auth A],
C [auth A]
SODIUM ION
Na
FKNQFGJONOIPTF-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.30 Å
  • R-Value Free: 0.266 
  • R-Value Work: 0.226 
  • R-Value Observed: 0.228 
  • Space Group: C 1 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 84.963α = 90
b = 89.364β = 124.4
c = 53.052γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
DIALSdata reduction
DIALSdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)United StatesR01GM118772

Revision History  (Full details and data files)

  • Version 1.0: 2023-07-12
    Type: Initial release
  • Version 1.1: 2023-09-13
    Changes: Data collection, Database references