1OYJ

Crystal structure solution of Rice GST1 (OsGSTU1) in complex with glutathione.


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.95 Å
  • R-Value Free: 0.227 
  • R-Value Work: 0.178 
  • R-Value Observed: 0.180 

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Ligand Structure Quality Assessment 


This is version 1.7 of the entry. See complete history


Literature

Forced evolution of a herbicide detoxifying glutathione transferase.

Dixon, D.P.McEwen, A.G.Lapthorn, A.J.Edwards, R.

(2003) J Biol Chem 278: 23930-23935

  • DOI: https://doi.org/10.1074/jbc.M303620200
  • Primary Citation of Related Structures:  
    1OYJ

  • PubMed Abstract: 

    Plant Tau class glutathione transferases (GSTUs) detoxify diphenylether herbicides such as fluorodifen, determining their selectivity in crops and weeds. Using reconstructive PCR, a series of mutant GSTUs were generated from in vitro recombination and mutagenesis of the maize sequences ZmGSTU1 and ZmGSTU2 (with the prefix Zm designating Zea mays L.). A screen of 5000 mutant GSTUs identified seven enzymes with enhanced fluorodifen detoxifying activity. The best performing enhanced fluorodifen detoxifying mutant (EFD) had activity 19-fold higher than the parent enzymes, with a single point mutation conferring this enhancement. Further mutagenesis of this residue generated an EFD with a 29-fold higher catalytic efficiency toward fluorodifen as compared with the parents but with unaltered catalysis toward other substrates. When expressed in Arabidopsis thaliana, the optimized EFD, but not the parent enzymes, conferred enhanced tolerance to fluorodifen. Molecular modeling predicts that the serendipitous mutation giving the improvement in detoxification is due to the removal of an unfavorable interaction together with the introduction of a favorable change in conformation of residues 107-119, which contribute to herbicide binding.


  • Organizational Affiliation

    Crop Protection Group, School of Biological and Biomedical Sciences, University of Durham, South Road, Durham DH1 3LE, United Kingdom.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
glutathione s-transferase
A, B, C, D
231Oryza sativaMutation(s): 0 
EC: 2.5.1.18
UniProt
Find proteins for Q10CE7 (Oryza sativa subsp. japonica)
Explore Q10CE7 
Go to UniProtKB:  Q10CE7
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ10CE7
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
GSH
Query on GSH

Download Ideal Coordinates CCD File 
DA [auth C]
EA [auth C]
FA [auth C]
N [auth A]
O [auth A]
DA [auth C],
EA [auth C],
FA [auth C],
N [auth A],
O [auth A],
OA [auth D],
U [auth B]
GLUTATHIONE
C10 H17 N3 O6 S
RWSXRVCMGQZWBV-WDSKDSINSA-N
GOL
Query on GOL

Download Ideal Coordinates CCD File 
GA [auth C]
HA [auth C]
IA [auth C]
JA [auth C]
P [auth A]
GA [auth C],
HA [auth C],
IA [auth C],
JA [auth C],
P [auth A],
PA [auth D],
Q [auth A],
QA [auth D],
V [auth B]
GLYCEROL
C3 H8 O3
PEDCQBHIVMGVHV-UHFFFAOYSA-N
CL
Query on CL

Download Ideal Coordinates CCD File 
AA [auth C]
BA [auth C]
CA [auth C]
G [auth A]
H [auth A]
AA [auth C],
BA [auth C],
CA [auth C],
G [auth A],
H [auth A],
I [auth A],
J [auth A],
K [auth A],
KA [auth D],
L [auth A],
LA [auth D],
M [auth A],
MA [auth D],
NA [auth D],
R [auth B],
S [auth B],
T [auth B],
X [auth C],
Y [auth C],
Z [auth C]
CHLORIDE ION
Cl
VEXZGXHMUGYJMC-UHFFFAOYSA-M
MG
Query on MG

Download Ideal Coordinates CCD File 
E [auth A],
F [auth A],
W [auth C]
MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.95 Å
  • R-Value Free: 0.227 
  • R-Value Work: 0.178 
  • R-Value Observed: 0.180 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 76.829α = 90
b = 91.129β = 90
c = 165.034γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2003-07-01
    Type: Initial release
  • Version 1.1: 2008-04-29
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Advisory, Version format compliance
  • Version 1.3: 2011-12-21
    Changes: Non-polymer description
  • Version 1.4: 2012-03-21
    Changes: Non-polymer description
  • Version 1.5: 2012-04-04
    Changes: Non-polymer description
  • Version 1.6: 2012-04-25
    Changes: Derived calculations
  • Version 1.7: 2023-08-16
    Changes: Data collection, Database references, Derived calculations, Refinement description