2OPA

YwhB binary complex with 2-Fluoro-p-hydroxycinnamate

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.40 Å
  • R-Value Free: 0.249 
  • R-Value Work: 0.217 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history. 


Literature

The Crystal Structure of YwhB, a 4-Oxalocrotonate Tautomerase Homologue from Bacillus subtilis: the Structural Basis for Catalysis, Inhibition, and Reaction Stereoselectivity.

Hackert, M.L., Whitman, C.P., Almrud, J.J., Dasgupta, R., Wang, S.C., Johnson, W.H.

To be published.

Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Probable tautomerase ywhB
A, B
61Bacillus subtilisMutation(s): 0 
Gene Names: ywhB
EC: 5.3.2
UniProt
Find proteins for P70994 (Bacillus subtilis (strain 168))
Explore P70994 
Go to UniProtKB:  P70994
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP70994
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FHC
Query on FHC
Download Ideal Coordinates CCD File 
C [auth A]2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE
C9 H6 F O3
SBIZDOWXYPNTOJ-VMPITWQZSA-M
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.40 Å
  • R-Value Free: 0.249 
  • R-Value Work: 0.217 
  • Space Group: I 4 3 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 141.339α = 90
b = 141.339β = 90
c = 141.339γ = 90
Software Package:
Software NamePurpose
ADSCdata collection
CNSrefinement
MOSFLMdata reduction
SCALAdata scaling

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2008-02-05
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Derived calculations, Version format compliance
  • Version 1.2: 2017-10-18
    Changes: Advisory, Refinement description
  • Version 1.3: 2023-08-30
    Changes: Advisory, Data collection, Database references, Derived calculations, Refinement description