8ACW | pdb_00008acw

X-ray structure of Na+-NQR from Vibrio cholerae at 3.4 A resolution


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.40 Å
  • R-Value Free: 
    0.306 (Depositor), 0.300 (DCC) 
  • R-Value Work: 
    0.270 (Depositor), 0.270 (DCC) 
  • R-Value Observed: 
    0.272 (Depositor) 

Starting Model: experimental
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Ligand Structure Quality Assessment 

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Literature

Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.

Hau, J.L.Kaltwasser, S.Muras, V.Casutt, M.S.Vohl, G.Claussen, B.Steffen, W.Leitner, A.Bill, E.Cutsail 3rd, G.E.DeBeer, S.Vonck, J.Steuber, J.Fritz, G.

(2023) Nat Struct Mol Biol 30: 1686-1694

  • DOI: https://doi.org/10.1038/s41594-023-01099-0
  • Primary Citation of Related Structures:  
    8A1T, 8A1U, 8A1V, 8A1W, 8A1X, 8A1Y, 8ACW, 8ACY, 8AD3, 8AD4, 8AD5

  • PubMed Abstract: 

    In the respiratory chain, NADH oxidation is coupled to ion translocation across the membrane to build up an electrochemical gradient. In the human pathogen Vibrio cholerae, the sodium-pumping NADH:quinone oxidoreductase (Na + -NQR) generates a sodium gradient by a so far unknown mechanism. Here we show that ion pumping in Na + -NQR is driven by large conformational changes coupling electron transfer to ion translocation. We have determined a series of cryo-EM and X-ray structures of the Na + -NQR that represent snapshots of the catalytic cycle. The six subunits NqrA, B, C, D, E, and F of Na + -NQR harbor a unique set of cofactors that shuttle the electrons from NADH twice across the membrane to quinone. The redox state of a unique intramembranous [2Fe-2S] cluster orchestrates the movements of subunit NqrC, which acts as an electron transfer switch. We propose that this switching movement controls the release of Na + from a binding site localized in subunit NqrB.


  • Organizational Affiliation

    Department of Cellular Microbiology, Institute of Biology, University of Hohenheim, Stuttgart, Germany.


Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Na(+)-translocating NADH-quinone reductase subunit A468Vibrio choleraeMutation(s): 0 
Gene Names: nqrAERS013165_00619ERS013186_02081ERS013199_02394ERS013202_01882ERS013206_02986ERS013207_01957
EC: 7.2.1.1
UniProt
Find proteins for A5F5X1 (Vibrio cholerae serotype O1 (strain ATCC 39541 / Classical Ogawa 395 / O395))
Explore A5F5X1 
Go to UniProtKB:  A5F5X1
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA5F5X1
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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
Na(+)-translocating NADH-quinone reductase subunit B415Vibrio choleraeMutation(s): 0 
Gene Names: 
EC: 7.2.1.1
Membrane Entity: Yes 
UniProt
Find proteins for A5F5X0 (Vibrio cholerae serotype O1 (strain ATCC 39541 / Classical Ogawa 395 / O395))
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UniProt GroupA5F5X0
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
Na(+)-translocating NADH-quinone reductase subunit C257Vibrio choleraeMutation(s): 0 
Gene Names: 
EC: 7.2.1.1
Membrane Entity: Yes 
UniProt
Find proteins for A5F5Y7 (Vibrio cholerae serotype O1 (strain ATCC 39541 / Classical Ogawa 395 / O395))
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UniProt GroupA5F5Y7
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Entity ID: 4
MoleculeChains Sequence LengthOrganismDetailsImage
Na(+)-translocating NADH-quinone reductase subunit D210Vibrio choleraeMutation(s): 0 
Gene Names: 
EC: 7.2.1.1
Membrane Entity: Yes 
UniProt
Find proteins for A5F5Y6 (Vibrio cholerae serotype O1 (strain ATCC 39541 / Classical Ogawa 395 / O395))
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UniProt GroupA5F5Y6
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Entity ID: 5
MoleculeChains Sequence LengthOrganismDetailsImage
Na(+)-translocating NADH-quinone reductase subunit E198Vibrio choleraeMutation(s): 0 
Gene Names: 
EC: 7.2.1.1
Membrane Entity: Yes 
UniProt
Find proteins for A5F5Y5 (Vibrio cholerae serotype O1 (strain ATCC 39541 / Classical Ogawa 395 / O395))
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UniProt GroupA5F5Y5
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Entity ID: 6
MoleculeChains Sequence LengthOrganismDetailsImage
Na(+)-translocating NADH-quinone reductase subunit F408Vibrio choleraeMutation(s): 0 
Gene Names: nqrFD6U24_04485ERS013198_02504ERS013199_02399ERS013201_01113ERS013202_01887ERS013206_02991EYB64_17930FLM12_12900
EC: 7.2.1.1
Membrane Entity: Yes 
UniProt
Find proteins for A5F5Y4 (Vibrio cholerae serotype O1 (strain ATCC 39541 / Classical Ogawa 395 / O395))
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Go to UniProtKB:  A5F5Y4
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UniProt GroupA5F5Y4
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Small Molecules
Ligands 7 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FAD
Query on FAD

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P [auth F]FLAVIN-ADENINE DINUCLEOTIDE
C27 H33 N9 O15 P2
VWWQXMAJTJZDQX-UYBVJOGSSA-N
LMT
Query on LMT

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I [auth B],
L [auth D],
N [auth E]
DODECYL-BETA-D-MALTOSIDE
C24 H46 O11
NLEBIOOXCVAHBD-QKMCSOCLSA-N
FMN
Query on FMN

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G [auth B],
K [auth C]
FLAVIN MONONUCLEOTIDE
C17 H21 N4 O9 P
FVTCRASFADXXNN-SCRDCRAPSA-N
RBF (Subject of Investigation/LOI)
Query on RBF

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H [auth B]RIBOFLAVIN
C17 H20 N4 O6
AUNGANRZJHBGPY-SCRDCRAPSA-N
FES
Query on FES

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O [auth E],
Q [auth F]
FE2/S2 (INORGANIC) CLUSTER
Fe2 S2
NIXDOXVAJZFRNF-UHFFFAOYSA-N
LYS
Query on LYS

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M [auth D]LYSINE
C6 H15 N2 O2
KDXKERNSBIXSRK-YFKPBYRVSA-O
K
Query on K

Download Ideal Coordinates CCD File 
J [auth B]POTASSIUM ION
K
NPYPAHLBTDXSSS-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.40 Å
  • R-Value Free:  0.306 (Depositor), 0.300 (DCC) 
  • R-Value Work:  0.270 (Depositor), 0.270 (DCC) 
  • R-Value Observed: 0.272 (Depositor) 
Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 93.72α = 90
b = 142.94β = 109.93
c = 103.39γ = 90
Software Package:
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
PHENIXrefinement
PDB_EXTRACTdata extraction
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 

Created with Raphaël 2.3.0Worse 01 BetterLigand structure goodness of fit to experimental dataBest fitted RBFClick on this verticalbar to view details

Entry History & Funding Information

Deposition Data

  • Released Date: 2023-07-12 
  • Deposition Author(s): Fritz, G.

Funding OrganizationLocationGrant Number
German Research Foundation (DFG)Germany311211092

Revision History  (Full details and data files)

  • Version 1.0: 2023-07-12
    Type: Initial release
  • Version 1.1: 2023-09-20
    Changes: Data collection, Database references
  • Version 1.2: 2023-09-27
    Changes: Database references
  • Version 1.3: 2023-11-22
    Changes: Database references
  • Version 1.4: 2024-02-07
    Changes: Refinement description
  • Version 1.5: 2024-11-06
    Changes: Structure summary