5HC8

Crystal structure of lavandulyl diphosphate synthase from Lavandula x intermedia in complex with dimethylallyl diphosphate


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.87 Å
  • R-Value Free: 0.214 
  • R-Value Work: 0.171 
  • R-Value Observed: 0.173 

Starting Model: experimental
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This is version 1.3 of the entry. See complete history


Literature

Structure and Function of a "Head-to-Middle" Prenyltransferase: Lavandulyl Diphosphate Synthase

Liu, M.X.Chen, C.C.Chen, L.Xiao, X.S.Zheng, Y.Y.Huang, J.W.Liu, W.d.Ko, T.P.Cheng, Y.S.Feng, X.X.Oldfield, E.Guo, R.T.Ma, Y.H.

(2016) Angew Chem Int Ed Engl 55: 4721-4724

  • DOI: https://doi.org/10.1002/anie.201600656
  • Primary Citation of Related Structures:  
    5HC6, 5HC7, 5HC8

  • PubMed Abstract: 

    We report the first X-ray structure of the unique "head-to-middle" monoterpene synthase, lavandulyl diphosphate synthase (LPPS). LPPS catalyzes the condensation of two molecules of dimethylallyl diphosphate (DMAPP) to form lavandulyl diphosphate, a precursor to the fragrance lavandulol. The structure is similar to that of the bacterial cis-prenyl synthase, undecaprenyl diphosphate synthase (UPPS), and contains an allylic site (S1) in which DMAPP ionizes and a second site (S2) which houses the DMAPP nucleophile. Both S-thiolo-dimethylallyl diphosphate and S-thiolo-isopentenyl diphosphate bind intact to S2, but are cleaved to (thio)diphosphate, in S1. His78 (Asn in UPPS) is essential for catalysis and is proposed to facilitate diphosphate release in S1, while the P1 phosphate in S2 abstracts a proton from the lavandulyl carbocation to form the LPP product. The results are of interest since they provide the first structure and structure-based mechanism of this unusual prenyl synthase.


  • Organizational Affiliation

    College of Biotechnology, Tianjin University of Science and Technology, Tianjin 300457, China.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
prenyltransference for protein261Lavandula lanataMutation(s): 0 
EC: 2.5.1
UniProt
Find proteins for A0A140UHQ1 (Lavandula lanata)
Explore A0A140UHQ1 
Go to UniProtKB:  A0A140UHQ1
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A140UHQ1
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 5 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
ISY
Query on ISY

Download Ideal Coordinates CCD File 
F [auth A]3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid
C5 H12 O6 P2 S
YLTQZUVQWVAPNP-UHFFFAOYSA-N
PIS
Query on PIS

Download Ideal Coordinates CCD File 
C [auth A]TRIHYDROGEN THIODIPHOSPHATE
H3 O6 P2 S
HWTUHTNZLQJJEV-UHFFFAOYSA-M
SO4
Query on SO4

Download Ideal Coordinates CCD File 
E [auth A]SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
61G
Query on 61G

Download Ideal Coordinates CCD File 
D [auth A]2-methylbuta-1,3-diene
C5 H8
RRHGJUQNOFWUDK-UHFFFAOYSA-N
MG
Query on MG

Download Ideal Coordinates CCD File 
B [auth A]MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.87 Å
  • R-Value Free: 0.214 
  • R-Value Work: 0.171 
  • R-Value Observed: 0.173 
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 54.211α = 90
b = 140.235β = 90
c = 78.702γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
HKL-2000data scaling
PDB_EXTRACTdata extraction
HKL-2000data reduction
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2016-03-02
    Type: Initial release
  • Version 1.1: 2016-03-16
    Changes: Database references
  • Version 1.2: 2016-04-13
    Changes: Database references
  • Version 1.3: 2023-11-08
    Changes: Data collection, Database references, Derived calculations, Refinement description