4JVT

Crystal structure of Tfu_1878, a putative enoyl-CoA hydratase fromThermobifida fusca YX in complex with CoA


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.65 Å
  • R-Value Free: 0.154 
  • R-Value Work: 0.137 
  • R-Value Observed: 0.137 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Crystal structure of Tfu_1878, a putative enoyl-CoA hydratase fromThermobifida fusca YX in complex with CoA

Mikolajczak, K.Porebski, P.J.Cooper, D.R.Ahmed, M.Stead, M.Hillerich, B.Seidel, R.Zimmerman, M.Bonanno, J.B.Almo, S.C.Minor, W.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Enoyl-CoA hydratase297Thermobifida fusca YXMutation(s): 0 
Gene Names: Tfu_1878
EC: 4.2.1.17
UniProt
Find proteins for Q47NQ8 (Thermobifida fusca (strain YX))
Explore Q47NQ8 
Go to UniProtKB:  Q47NQ8
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ47NQ8
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
ACO
Query on ACO

Download Ideal Coordinates CCD File 
B [auth A]ACETYL COENZYME *A
C23 H38 N7 O17 P3 S
ZSLZBFCDCINBPY-ZSJPKINUSA-N
ACT
Query on ACT

Download Ideal Coordinates CCD File 
C [auth A]ACETATE ION
C2 H3 O2
QTBSBXVTEAMEQO-UHFFFAOYSA-M
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
MSE
Query on MSE
A
L-PEPTIDE LINKINGC5 H11 N O2 SeMET
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.65 Å
  • R-Value Free: 0.154 
  • R-Value Work: 0.137 
  • R-Value Observed: 0.137 
  • Space Group: P 21 3
  • Diffraction Data: https://doi.org/10.18430/M3Z30N
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 106.888α = 90
b = 106.888β = 90
c = 106.888γ = 90
Software Package:
Software NamePurpose
HKL-3000phasing
MLPHAREphasing
DMmodel building
SHELXDphasing
SHELXEmodel building
BUCCANEERmodel building
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling
DMphasing
BUCCANEERphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2013-06-19
    Type: Initial release
  • Version 1.1: 2017-11-15
    Changes: Refinement description
  • Version 1.2: 2022-04-13
    Changes: Database references, Derived calculations, Structure summary