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Structure of IDP90792

1.45 Angstrom Resolution Crystal Structure of Shikimate 5-Dehydrogenase (aroE) from Vibrio cholerae.

Edit deposit information
CSGID target
IDP90792 
PDB Id
3O8Q (NCBI MMDB
Authors
G.Minasov,S.H.Light,L.Shuvalova,L.Papazisi,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
George Minasov 
Responsible lab
Northwestern University 
Deposition Date
Aug 03, 2010 
Release Date
Aug 18, 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. Shikimate dehydrogenase is an NADPH-dependent monomeric enzyme which catalyzes the conversion of dehydroshikimate to shikimate, the fourth step in the shikimate pathway. This structure reveals that the N-terminal domain dehydroshikimate binding domain has an alternating β-strand/α-helix character. Whereas, the C-terminal NADPH binding domain adopts a classical Rossman fold.  
Functional assignment
 

Ligands

Ligand code Name Ligand type
PCA pyroglutamic acid crystallization
NA Sodium ion
SO4
EPE

Structure information

Unit cell parameters

Space Group
P 21 21 21  
Unit Cell

a=56.87Å, b=63.15Å, c=136.84Å
α=90.00, β=90.00, γ=90.00 
Solvent content
39.4  
Matthews coefficient
2.03  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
29.32-1.45Å (1.49-1.45Å)  
Rall(%)
15.4 
Rwork(%)
15.2 (16.6) 
Rfree(%)
19.5 (24.3) 
Num. observed reflections
87935 (6411) 
Num. Rfree reflections
4396 (301) 
Completeness(%)
99.8 (100.0) 

Model parameters

Num Atoms
4452  
Num Waters
521  
Num Hetatoms
599  
Model mean isotropic B factor
15.220Å2  
RMSD bond length
0.014Å  
RMSD bond angle
1.539°  
Filename uploaded
3O8Q.pdb (uploaded on Jun 04, 2015 4:23 PM)  
Inserted
Aug 16, 2010