6CZA

The arsenate respiratory reductase (Arr) complex from Shewanella sp. ANA-3 bound to phosphate


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.71 Å
  • R-Value Free: 0.153 
  • R-Value Work: 0.132 
  • R-Value Observed: 0.132 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.7 of the entry. See complete history


Literature

Structural and mechanistic analysis of the arsenate respiratory reductase provides insight into environmental arsenic transformations.

Glasser, N.R.Oyala, P.H.Osborne, T.H.Santini, J.M.Newman, D.K.

(2018) Proc Natl Acad Sci U S A 115: E8614-E8623

  • DOI: https://doi.org/10.1073/pnas.1807984115
  • Primary Citation of Related Structures:  
    6CZ7, 6CZ8, 6CZ9, 6CZA

  • PubMed Abstract: 

    Arsenate respiration by bacteria was discovered over two decades ago and is catalyzed by diverse organisms using the well-conserved Arr enzyme complex. Until now, the mechanisms underpinning this metabolism have been relatively opaque. Here, we report the structure of an Arr complex (solved by X-ray crystallography to 1.6-Å resolution), which was enabled by an improved Arr expression method in the genetically tractable arsenate respirer Shewanella sp. ANA-3. We also obtained structures bound with the substrate arsenate (1.8 Å), the product arsenite (1.8 Å), and the natural inhibitor phosphate (1.7 Å). The structures reveal a conserved active-site motif that distinguishes Arr [(R/K)GRY] from the closely related arsenite respiratory oxidase (Arx) complex (XGRGWG). Arr activity assays using methyl viologen as the electron donor and arsenate as the electron acceptor display two-site ping-pong kinetics. A Mo(V) species was detected with EPR spectroscopy, which is typical for proteins with a pyranopterin guanine dinucleotide cofactor. Arr is an extraordinarily fast enzyme that approaches the diffusion limit ( K m = 44.6 ± 1.6 μM, k cat = 9,810 ± 220 seconds -1 ), and phosphate is a competitive inhibitor of arsenate reduction ( K i = 325 ± 12 μM). These observations, combined with knowledge of typical sedimentary arsenate and phosphate concentrations and known rates of arsenate desorption from minerals in the presence of phosphate, suggest that ( i ) arsenate desorption limits microbiologically induced arsenate reductive mobilization and ( ii ) phosphate enhances arsenic mobility by stimulating arsenate desorption rather than by inhibiting it at the enzymatic level.


  • Organizational Affiliation

    Division of Biology and Biological Engineering, California Institute of Technology, Pasadena, CA 91125.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
ArrA
A, C
814Shewanella sp. ANA-3Mutation(s): 0 
Gene Names: arrAShewana3_2341
UniProt
Find proteins for Q7WTU0 (Shewanella sp. (strain ANA-3))
Explore Q7WTU0 
Go to UniProtKB:  Q7WTU0
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ7WTU0
Sequence Annotations
Expand
  • Reference Sequence
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
4Fe-4S ferredoxin, iron-sulfur binding domain protein
B, D
234Shewanella sp. ANA-3Mutation(s): 0 
Gene Names: arrBShewana3_2340
UniProt
Find proteins for Q7WTT9 (Shewanella sp. (strain ANA-3))
Explore Q7WTT9 
Go to UniProtKB:  Q7WTT9
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ7WTT9
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 7 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
MGD (Subject of Investigation/LOI)
Query on MGD

Download Ideal Coordinates CCD File 
F [auth A],
G [auth A],
S [auth C],
T [auth C]
2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE
C20 H26 N10 O13 P2 S2
VQAGYJCYOLHZDH-ILXWUORBSA-N
SF4
Query on SF4

Download Ideal Coordinates CCD File 
AA [auth D]
BA [auth D]
CA [auth D]
DA [auth D]
E [auth A]
AA [auth D],
BA [auth D],
CA [auth D],
DA [auth D],
E [auth A],
N [auth B],
O [auth B],
P [auth B],
Q [auth B],
R [auth C]
IRON/SULFUR CLUSTER
Fe4 S4
LJBDFODJNLIPKO-UHFFFAOYSA-N
PG5
Query on PG5

Download Ideal Coordinates CCD File 
L [auth A],
Y [auth C]
1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE
C8 H18 O4
YFNKIDBQEZZDLK-UHFFFAOYSA-N
PEG
Query on PEG

Download Ideal Coordinates CCD File 
GA [auth D]DI(HYDROXYETHYL)ETHER
C4 H10 O3
MTHSVFCYNBDYFN-UHFFFAOYSA-N
MO (Subject of Investigation/LOI)
Query on MO

Download Ideal Coordinates CCD File 
H [auth A],
U [auth C]
MOLYBDENUM ATOM
Mo
ZOKXTWBITQBERF-UHFFFAOYSA-N
PO4 (Subject of Investigation/LOI)
Query on PO4

Download Ideal Coordinates CCD File 
M [auth A],
Z [auth C]
PHOSPHATE ION
O4 P
NBIIXXVUZAFLBC-UHFFFAOYSA-K
FMT
Query on FMT

Download Ideal Coordinates CCD File 
EA [auth D]
FA [auth D]
I [auth A]
J [auth A]
K [auth A]
EA [auth D],
FA [auth D],
I [auth A],
J [auth A],
K [auth A],
V [auth C],
W [auth C],
X [auth C]
FORMIC ACID
C H2 O2
BDAGIHXWWSANSR-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.71 Å
  • R-Value Free: 0.153 
  • R-Value Work: 0.132 
  • R-Value Observed: 0.132 
  • Space Group: C 1 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 232.397α = 90
b = 86.366β = 127.61
c = 147.429γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI)United States5R01HL117328-03

Revision History  (Full details and data files)

  • Version 1.0: 2018-08-15
    Type: Initial release
  • Version 1.1: 2018-08-29
    Changes: Data collection, Database references
  • Version 1.2: 2018-09-19
    Changes: Data collection, Database references
  • Version 1.3: 2018-10-03
    Changes: Data collection, Database references
  • Version 1.4: 2019-02-20
    Changes: Author supporting evidence, Data collection
  • Version 1.5: 2019-12-04
    Changes: Author supporting evidence
  • Version 1.6: 2024-03-13
    Changes: Data collection, Database references, Derived calculations
  • Version 1.7: 2024-04-03
    Changes: Refinement description