3K4M

Pyranose 2-oxidase Y456W mutant in complex with 2FG


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.20 ?
  • R-Value Free: 0.266 
  • R-Value Work: 0.207 
  • R-Value Observed: 0.208 

Starting Model: experimental
View more details

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.7 of the entry. See complete history


Literature

Importance of the gating segment in the substrate-recognition loop of pyranose 2-oxidase.

Spadiut, O.Tan, T.C.Pisanelli, I.Haltrich, D.Divne, C.

(2010) FEBS J 277: 2892-2909

  • DOI: https://doi.org/10.1111/j.1742-4658.2010.07705.x
  • Primary Citation of Related Structures:  
    3K4J, 3K4K, 3K4L, 3K4M, 3K4N

  • PubMed Abstract: 

    Pyranose 2-oxidase from Trametes multicolor is a 270 kDa homotetrameric enzyme that participates in lignocellulose degradation by wood-rotting fungi and oxidizes a variety of aldopyranoses present in lignocellulose to 2-ketoaldoses. The active site in pyranose 2-oxidase is gated by a highly conserved, conformationally degenerate loop (residues 450-461), with a conformer ensemble that can accommodate efficient binding of both electron-donor substrate (sugar) and electron-acceptor substrate (oxygen or quinone compounds) relevant to the sequential reductive and oxidative half-reactions, respectively. To investigate the importance of individual residues in this loop, a systematic mutagenesis approach was used, including alanine-scanning, site-saturation and deletion mutagenesis, and selected variants were characterized by biochemical and crystal-structure analyses. We show that the gating segment ((454)FSY(456)) of this loop is particularly important for substrate specificity, discrimination of sugar substrates, turnover half-life and resistance to thermal unfolding, and that three conserved residues (Asp(452), Phe(454) and Tyr(456)) are essentially intolerant to substitution. We furthermore propose that the gating segment is of specific importance for the oxidative half-reaction of pyranose 2-oxidase when oxygen is the electron acceptor. Although the position and orientation of the slow substrate 2-deoxy-2-fluoro-glucose when bound in the active site of pyranose 2-oxidase variants is identical to that observed earlier, the substrate-recognition loop in F454N and Y456W displays a high degree of conformational disorder. The present study also lends support to the hypothesis that 1,4-benzoquinone is a physiologically relevant alternative electron acceptor in the oxidative half-reaction.


  • Organizational Affiliation

    KTH Biotechnology, Royal Institute of Technology, Stockholm, Sweden.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Pyranose 2-oxidase
A, B, C, D, E
A, B, C, D, E, F, G, H
623Trametes ochraceaMutation(s): 1 
Gene Names: p2o
EC: 1.1.3.10
UniProt
Find proteins for Q7ZA32 (Trametes ochracea)
Explore Q7ZA32 
Go to UniProtKB:  Q7ZA32
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ7ZA32
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FAD
Query on FAD

Download Ideal Coordinates CCD File 
AA [auth G]
CA [auth H]
I [auth A]
L [auth B]
O [auth C]
AA [auth G],
CA [auth H],
I [auth A],
L [auth B],
O [auth C],
S [auth D],
U [auth E],
X [auth F]
FLAVIN-ADENINE DINUCLEOTIDE
C27 H33 N9 O15 P2
VWWQXMAJTJZDQX-UYBVJOGSSA-N
MES
Query on MES

Download Ideal Coordinates CCD File 
EA [auth H]
FA [auth H]
K [auth A]
N [auth B]
Q [auth C]
EA [auth H],
FA [auth H],
K [auth A],
N [auth B],
Q [auth C],
R [auth C],
W [auth E],
Z [auth F]
2-(N-MORPHOLINO)-ETHANESULFONIC ACID
C6 H13 N O4 S
SXGZJKUKBWWHRA-UHFFFAOYSA-N
SHG
Query on SHG

Download Ideal Coordinates CCD File 
BA [auth G]
DA [auth H]
J [auth A]
M [auth B]
P [auth C]
BA [auth G],
DA [auth H],
J [auth A],
M [auth B],
P [auth C],
T [auth D],
V [auth E],
Y [auth F]
2-deoxy-2-fluoro-beta-D-glucopyranose
C6 H11 F O5
ZCXUVYAZINUVJD-QZABAPFNSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.20 ?
  • R-Value Free: 0.266 
  • R-Value Work: 0.207 
  • R-Value Observed: 0.208 
  • Space Group: P 1 21 1
Unit Cell:
Length ( ? )Angle ( ? )
a = 168.19¦Á = 90
b = 103.14¦Â = 106.47
c = 168.71¦Ã = 90
Software Package:
Software NamePurpose
MAR345data collection
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2010-05-12
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Advisory, Version format compliance
  • Version 1.2: 2014-11-12
    Changes: Structure summary
  • Version 1.3: 2017-11-01
    Changes: Data collection, Refinement description
  • Version 1.4: 2020-07-29
    Type: Remediation
    Reason: Carbohydrate remediation
    Changes: Advisory, Data collection, Derived calculations
  • Version 1.5: 2021-10-13
    Changes: Database references, Structure summary
  • Version 1.6: 2023-09-06
    Changes: Data collection, Refinement description
  • Version 1.7: 2024-10-30
    Changes: Structure summary
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