3EHB

A D-Pathway Mutation Decouples the Paracoccus Denitrificans Cytochrome c Oxidase by Altering the side chain orientation of a distant, conserved Glutamate


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.32 Å
  • R-Value Free: 0.242 
  • R-Value Work: 0.205 
  • R-Value Observed: 0.206 

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Ligand Structure Quality Assessment 


This is version 1.4 of the entry. See complete history


Literature

A d-pathway mutation decouples the paracoccusdenitrificans cytochrome C oxidase by altering the side-chain orientation of a distant conserved glutamate

Durr, K.L.Koepke, J.Hellwig, P.Muller, H.Angerer, H.Peng, G.Olkhova, E.Richter, O.-M.H.Ludwig, B.Michel, H.

(2008) J Mol Biol 384: 865-877

  • DOI: https://doi.org/10.1016/j.jmb.2008.09.074
  • Primary Citation of Related Structures:  
    3EHB

  • PubMed Abstract: 

    Asparagine 131, located near the cytoplasmic entrance of the D-pathway in subunit I of the Paracoccus denitrificans aa(3) cytochrome c oxidase, is a residue crucial for proton pumping. When replaced by an aspartate, the mutant enzyme is completely decoupled: while retaining full cytochrome c oxidation activity, it does not pump protons. The same phenotype is observed for two other substitutions at this position (N131E and N131C), whereas a conservative replacement by glutamine affects both activities of the enzyme. The N131D variant oxidase was crystallized and its structure was solved to 2.32-A resolution, revealing no significant overall change in the protein structure when compared with the wild type (WT), except for an alternative orientation of the E278 side chain in addition to its WT conformation. Moreover, remarkable differences in the crystallographically resolved chain of water molecules in the D-pathway are found for the variant: four water molecules that are observed in the water chain between N131 and E278 in the WT structure are not visible in the variant, indicating a higher mobility of these water molecules. Electrochemically induced Fourier transform infrared difference spectra of decoupled mutants confirm that the protonation state of E278 is unaltered by these mutations but indicate a distinct perturbation in the hydrogen-bonding environment of this residue. Furthermore, they suggest that the carboxylate side chain of the N131D mutant is deprotonated. These findings are discussed in terms of their mechanistic implications for proton routing through the D-pathway of cytochrome c oxidase.


  • Organizational Affiliation

    Department of Biochemistry, Molecular Genetics Group, Johann Wolfgang Goethe University, Frankfurt/Main, Germany. Katharina.Duerr@TU-Berlin.de


Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Cytochrome c oxidase subunit 1-beta558Paracoccus denitrificansMutation(s): 1 
EC: 1.9.3.1
Membrane Entity: Yes 
UniProt
Find proteins for P98002 (Paracoccus denitrificans)
Explore P98002 
Go to UniProtKB:  P98002
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP98002
Sequence Annotations
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  • Reference Sequence
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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
Cytochrome c oxidase subunit 2298Paracoccus denitrificansMutation(s): 0 
EC: 1.9.3.1
Membrane Entity: Yes 
UniProt
Find proteins for P08306 (Paracoccus denitrificans)
Explore P08306 
Go to UniProtKB:  P08306
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP08306
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  • Reference Sequence
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
FV fragment Chain H127Mus musculusMutation(s): 0 
Membrane Entity: Yes 
UniProt
Find proteins for P18525 (Mus musculus)
Explore P18525 
Go to UniProtKB:  P18525
Entity Groups  
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UniProt GroupP18525
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  • Reference Sequence
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Entity ID: 4
MoleculeChains Sequence LengthOrganismDetailsImage
FV fragment Chain L120Mus musculusMutation(s): 0 
UniProt
Find proteins for P01636 (Mus musculus)
Explore P01636 
Go to UniProtKB:  P01636
Entity Groups  
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UniProt GroupP01636
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  • Reference Sequence
Small Molecules
Ligands 7 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
HEA
Query on HEA

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E [auth A],
F [auth A]
HEME-A
C49 H56 Fe N4 O6
ZGGYGTCPXNDTRV-PRYGPKJJSA-L
LMT
Query on LMT

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DA [auth B]
EA [auth B]
FA [auth B]
GA [auth D]
N [auth A]
DA [auth B],
EA [auth B],
FA [auth B],
GA [auth D],
N [auth A],
O [auth A],
P [auth A],
Q [auth A],
R [auth A],
S [auth A],
T [auth A],
U [auth A]
DODECYL-BETA-D-MALTOSIDE
C24 H46 O11
NLEBIOOXCVAHBD-QKMCSOCLSA-N
LDA
Query on LDA

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AA [auth B]
BA [auth B]
CA [auth B]
J [auth A]
K [auth A]
AA [auth B],
BA [auth B],
CA [auth B],
J [auth A],
K [auth A],
L [auth A],
M [auth A],
Y [auth B],
Z [auth B]
LAURYL DIMETHYLAMINE-N-OXIDE
C14 H31 N O
SYELZBGXAIXKHU-UHFFFAOYSA-N
CU
Query on CU

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G [auth A],
W [auth B],
X [auth B]
COPPER (II) ION
Cu
JPVYNHNXODAKFH-UHFFFAOYSA-N
CA
Query on CA

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I [auth A]CALCIUM ION
Ca
BHPQYMZQTOCNFJ-UHFFFAOYSA-N
PER
Query on PER

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V [auth A]PEROXIDE ION
O2
ANAIPYUSIMHBEL-UHFFFAOYSA-N
MG
Query on MG

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H [auth A]MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.32 Å
  • R-Value Free: 0.242 
  • R-Value Work: 0.205 
  • R-Value Observed: 0.206 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 84.461α = 90
b = 151.332β = 90
c = 157.487γ = 90
Software Package:
Software NamePurpose
SBC-Collectdata collection
DMmodel building
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
DMphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2008-09-30
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2017-10-25
    Changes: Refinement description
  • Version 1.3: 2021-11-10
    Changes: Database references, Derived calculations
  • Version 1.4: 2023-11-01
    Changes: Data collection, Refinement description