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Structure of IDP04035

Crystal structure of azoreductase from Bacillus anthracis str. Sterne

Edit deposit information
CSGID target
IDP04035 
PDB Id
3P0R (NCBI MMDB
Authors
E.V.Filippova,Z.Wawrzak,M.Kudritska,A.Edwards,A.Savchenko,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
Ekaterina Filippova 
Responsible lab
Northwestern University 
Deposition Date
Sep 29, 2010 
Release Date
Oct 20, 2010 

Annotation

Description
Azoreductase (AzoR) is an FMN-dependent NADH-azoreductase isolated from Bacillus authracis str. Sterne as a protein responsible for the degradation of azo compounds.This enzyme catalyzes the reductive cleavage of azo groups by a ping-pong mechanism. The structure suggests that AzoR acts in a homodimeric state. The structure revealed that AzoR has a flavodoxin-like structure, without the explicit overall amino acid sequence homology. In the FMN-binding site the Sulphate ion was identified.  
Functional assignment
FMN-dependent; requires NADH; catalyzes the cleavage of azo bond in aromatic azo compounds  

Ligands

Ligand code Name Ligand type
SO4 biological
GOL crystallization
PEG crystallization
MSE modified residue
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on

Structure information

Unit cell parameters

Space Group
C 2 2 21  
Unit Cell

a=70.39Å, b=101.26Å, c=63.13Å
α=90.00, β=90.00, γ=90.00 
Solvent content
48.79  
Matthews coefficient
2.4  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
30.00-1.80Å (1.85-1.80Å)  
Rall(%)
19.0 
Rwork(%)
18.8 (19.3) 
Rfree(%)
23.4 (31.5) 
Num. observed reflections
21124 (1528) 
Num. Rfree reflections
1077 (83) 
Completeness(%)
99.1 (99.2) 

Model parameters

Num Atoms
1564  
Num Waters
172  
Num Hetatoms
241  
Model mean isotropic B factor
17.800Å2  
RMSD bond length
0.017Å  
RMSD bond angle
1.556°  
Filename uploaded
rcsb061812.pdb (uploaded on Oct 05, 2010 11:29 AM)  
Inserted
Sep 30, 2010