3OQ8

Crystal structure of isocitrate lyase from Brucella melitensis, bound to the product mimic malonate


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.25 Å
  • R-Value Free: 0.199 
  • R-Value Work: 0.149 
  • R-Value Observed: 0.151 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history


Literature

Crystal structure of isocitrate lyase from Brucella melitensis, bound to the product mimic malonate

SSGCIDGardberg, A.Edwards, T.Staker, B.Stewart, L.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Isocitrate lyase
A, B, C, D
433Brucella abortus 2308Mutation(s): 0 
Gene Names: BAB1_1631
EC: 4.1.3.1
UniProt
Find proteins for Q2YQA0 (Brucella abortus (strain 2308))
Explore Q2YQA0 
Go to UniProtKB:  Q2YQA0
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ2YQA0
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
MLA
Query on MLA

Download Ideal Coordinates CCD File 
E [auth A],
K [auth B],
P [auth C],
X [auth D]
MALONIC ACID
C3 H4 O4
OFOBLEOULBTSOW-UHFFFAOYSA-N
EDO
Query on EDO

Download Ideal Coordinates CCD File 
AA [auth D]
F [auth A]
H [auth A]
I [auth A]
M [auth B]
AA [auth D],
F [auth A],
H [auth A],
I [auth A],
M [auth B],
N [auth B],
R [auth C],
S [auth C],
T [auth C],
V [auth C],
Z [auth D]
1,2-ETHANEDIOL
C2 H6 O2
LYCAIKOWRPUZTN-UHFFFAOYSA-N
NA
Query on NA

Download Ideal Coordinates CCD File 
BA [auth D]
G [auth A]
J [auth A]
L [auth B]
O [auth B]
BA [auth D],
G [auth A],
J [auth A],
L [auth B],
O [auth B],
Q [auth C],
U [auth C],
W [auth C],
Y [auth D]
SODIUM ION
Na
FKNQFGJONOIPTF-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

Unit Cell:
Length ( Å )Angle ( ˚ )
a = 77.5α = 90
b = 136.03β = 90
c = 181.77γ = 90
Software Package:
Software NamePurpose
XSCALEdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
StructureStudiodata collection
XDSdata reduction

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2010-09-15
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2015-04-29
    Changes: Non-polymer description
  • Version 1.3: 2023-09-06
    Changes: Data collection, Database references, Derived calculations, Refinement description