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Structure of IDP90771

1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis.

Edit deposit information
CSGID target
IDP90771 
PDB Id
3LWZ (NCBI MMDB
Authors
G.Minasov,S.H.Light,L.Shuvalova,I.Dubrovska,J.Winsor,L.Papazisi,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
George Minasov 
Responsible lab
Northwestern University 
Deposition Date
Feb 24, 2010 
Release Date
Mar 09, 2010 

Annotation

Description
The shikimate pathway links metabolism of carbohydrates to biosynthesis of aromatic compounds. In a sequence of seven steps, phosphoenolpyruvate and erythrose 4-phosphate are converted to chorismate, a precursor of the aromatic amino acids and many secondary aromatic metabolites. The shikimate pathway is essential for most bacteria and plants but absent in humans, making it an attractive target for the development of novel antibiotics. The third step in the pathway consists of the dehydration of dehydroquinate to dehydroshikimate. This reaction can be catalyzed by two enzyme families which utilize distinct mechanisms. CSGID has solved two structures of the type I enzyme (IDP90163 and IDP90922). Here we present a representative of the dodecameric type II enzyme.  
Functional assignment
 

Ligands

Ligand code Name Ligand type
GOL crystallization
EDO crystallization
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on

Structure information

Unit cell parameters

Space Group
H 3  
Unit Cell

a=90.59Å, b=90.59Å, c=216.50Å
α=90.00, β=90.00, γ=120.00 
Solvent content
51.98  
Matthews coefficient
2.56  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
29.38-1.65Å (1.69-1.65Å)  
Rall(%)
15.1 
Rwork(%)
14.9 (22.9) 
Rfree(%)
18.2 (26.8) 
Num. observed reflections
79598 (5773) 
Num. Rfree reflections
3979 (272) 
Completeness(%)
99.9 (99.1) 

Model parameters

Num Atoms
4908  
Num Waters
682  
Num Hetatoms
857  
Model mean isotropic B factor
20.510Å2  
RMSD bond length
0.012Å  
RMSD bond angle
1.319°  
Filename uploaded
rcsb057834.pdb (uploaded on Mar 02, 2010 5:34 PM)  
Inserted
Mar 02, 2010