4EPL

Crystal Structure of Arabidopsis thaliana GH3.11 (JAR1) in Complex with JA-Ile


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.01 Å
  • R-Value Free: 0.210 
  • R-Value Work: 0.169 
  • R-Value Observed: 0.171 

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Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Structural basis for prereceptor modulation of plant hormones by GH3 proteins.

Westfall, C.S.Zubieta, C.Herrmann, J.Kapp, U.Nanao, M.H.Jez, J.M.

(2012) Science 336: 1708-1711

  • DOI: https://doi.org/10.1126/science.1221863
  • Primary Citation of Related Structures:  
    4EPL, 4EPM, 4EQ4, 4EQL, 4EWV

  • PubMed Abstract: 

    Acyl acid amido synthetases of the GH3 family act as critical prereceptor modulators of plant hormone action; however, the molecular basis for their hormone selectivity is unclear. Here, we report the crystal structures of benzoate-specific Arabidopsis thaliana AtGH3.12/PBS3 and jasmonic acid-specific AtGH3.11/JAR1. These structures, combined with biochemical analysis, define features for the conjugation of amino acids to diverse acyl acid substrates and highlight the importance of conformational changes in the carboxyl-terminal domain for catalysis. We also identify residues forming the acyl acid binding site across the GH3 family and residues critical for amino acid recognition. Our results demonstrate how a highly adaptable three-dimensional scaffold is used for the evolution of promiscuous activity across an enzyme family for modulation of plant signaling molecules.


  • Organizational Affiliation

    Department of Biology, Washington University, St. Louis, MO 63130, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Jasmonic acid-amido synthetase JAR1581Arabidopsis thalianaMutation(s): 0 
Gene Names: JAR1FIN219At2g46370F11C10.6
EC: 6.3.2
UniProt
Find proteins for Q9SKE2 (Arabidopsis thaliana)
Explore Q9SKE2 
Go to UniProtKB:  Q9SKE2
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ9SKE2
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
JAI
Query on JAI

Download Ideal Coordinates CCD File 
B [auth A]N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
C18 H29 N O4
IBZYPBGPOGJMBF-QRHMYKSGSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.01 Å
  • R-Value Free: 0.210 
  • R-Value Work: 0.169 
  • R-Value Observed: 0.171 
  • Space Group: C 2 2 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 107.039α = 90
b = 159.024β = 90
c = 76.401γ = 90
Software Package:
Software NamePurpose
HKL-3000data collection
PHASERphasing
PHENIXrefinement
HKL-3000data reduction
HKL-3000data scaling

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2012-06-20
    Type: Initial release
  • Version 1.1: 2012-07-25
    Changes: Database references
  • Version 1.2: 2024-02-28
    Changes: Data collection, Database references, Derived calculations