1ECM

ATOMIC STRUCTURE OF THE BURIED CATALYTIC POCKET OF ESCHERICHIA COLI CHORISMATE MUTASE

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.20 Å
  • R-Value Free: 0.231 
  • R-Value Work: 0.192 
  • R-Value Observed: 0.192 

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


Literature

ATOMIC-STRUCTURE OF THE BURIED CATALYTIC POCKET OF ESCHERICHIA-COLI CHORISMATE MUTASE.

Lee, A.Y., Karplus, P.A., Ganem, B., Clardy, J.

(1995) J Am Chem Soc 117: 3627-3628


Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
ENDO-OXABICYCLIC TRANSITION STATE ANALOGUE
A, B
109Escherichia coliMutation(s): 0 
UniProt
Find proteins for P0A9J8 (Escherichia coli (strain K12))
Explore P0A9J8 
Go to UniProtKB:  P0A9J8
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP0A9J8
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
TSA
Query on TSA
Download Ideal Coordinates CCD File 
C [auth A],
D [auth B]		8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
C10 H12 O6
KRZHNRULRHECRF-JQCUSGDOSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
TSA Binding MOAD:  1ECM Kd: 2800 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.20 Å
  • R-Value Free: 0.231 
  • R-Value Work: 0.192 
  • R-Value Observed: 0.192 
  • Space Group: P 32 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 80.83α = 90
b = 80.83β = 90
c = 83.32γ = 120
Software Package:
Software NamePurpose
X-PLORmodel building
X-PLORrefinement
X-PLORphasing

Structure Validation

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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 1995-12-01
    Type: Initial release
  • Version 1.1: 2008-03-24
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Derived calculations, Version format compliance
  • Version 1.3: 2024-02-07
    Changes: Data collection, Database references, Derived calculations, Other