1HXC

CRYSTAL STRUCTURE OF TEAS C440W

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.25 Å
  • R-Value Free: 0.296 
  • R-Value Work: 0.278 
  • R-Value Observed: 0.278 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.5 of the entry. See complete history. 


Literature

Single Active Site Mutations Change the Specificity of a Sesquiterpene Cyclase

Starks, C.S., Rising, K.A., Chappell, J., Noel, J.P.

To be published.

Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
5-EPI-ARISTOLOCHENE SYNTHASE548Nicotiana tabacumMutation(s): 1 
EC: 4.1.99.7 (PDB Primary Data), 4.2.3.61 (UniProt), 4.2.3.226 (UniProt), 4.2.3.227 (UniProt)
UniProt
Find proteins for Q40577 (Nicotiana tabacum)
Explore Q40577 
Go to UniProtKB:  Q40577
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ40577
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FHP
Query on FHP
Download Ideal Coordinates CCD File 
B [auth A]1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHONIC ACID
C15 H27 O4 P
MONZTFSZTWQCKH-UBHHKXJDSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.25 Å
  • R-Value Free: 0.296 
  • R-Value Work: 0.278 
  • R-Value Observed: 0.278 
  • Space Group: P 41 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 126.125α = 90
b = 126.125β = 90
c = 120.339γ = 90
Software Package:
Software NamePurpose
MAR345data collection
SCALEPACKdata scaling
CNSrefinement
CNSphasing

Structure Validation

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Ligand Structure Quality Assessment 


View more in-depth experimental data
Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2003-06-24
    Type: Initial release
  • Version 1.1: 2008-04-27
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2017-10-04
    Changes: Refinement description
  • Version 1.4: 2021-10-27
    Changes: Database references, Derived calculations
  • Version 1.5: 2024-12-25
    Changes: Advisory, Data collection, Derived calculations, Structure summary