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Structure of IDP00046

Crystal Structure of Bromoperoxidase from Bacillus anthracis

Edit deposit information
CSGID target
IDP00046 
PDB Id
3FOB (NCBI MMDB
Authors
J.Osipiuk,M.Gu,J.Stam,W.F.Anderson,A.Joachimiak,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
Jerzy Osipiuk 
Responsible lab
Argonne National Laboratory 
Deposition Date
Dec 29, 2008 
Release Date
Jan 06, 2009 

Annotation

Description
Bromoperoxidases (bromide peroxidases) catalyze the bromination of organic compounds in the presence of bromide and peroxide. The enzymes are divided into 3 classes: vanadium-containing, heme-containing and metal-containing. The IDP00046 structure of bromoperoxidase from Bacillus anthracis does not contain any cofactors such as metal ions or heme groups. The structure consists of an 8-strand -sheet surrounded by numerous -helices. The active centre located in a deep pocket resembles that of bromoperoxidase A2 from Streptomyces aureofaciens (1BRO.pdb) and contains a catalytic triad of Ser 99, Asp 229 and His 258.  
Functional assignment
bromide peroxidase 

Ligands

Ligand code Name Ligand type
NA Sodium ion
CL
MSE modified residue

Structure information

Unit cell parameters

Space Group
P 1 21 1  
Unit Cell

a=77.04Å, b=48.33Å, c=101.93Å
α=90.00, β=94.05, γ=90.00 
Solvent content
39.08  
Matthews coefficient
2.02  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
27.50-1.74Å (1.79-1.74Å)  
Rall(%)
16.5 
Rwork(%)
16.4 (22.4) 
Rfree(%)
19.5 (29.0) 
Num. observed reflections
75908 (5252) 
Num. Rfree reflections
3795 (275) 
Completeness(%)
98.9 (92.5) 

Model parameters

Num Atoms
6828  
Num Waters
723  
Num Hetatoms
0  
Model mean isotropic B factor
17.104Å2  
RMSD bond length
0.019Å  
RMSD bond angle
1.681°  
Filename uploaded
idp00046-3fob.pdb (uploaded on Jan 02, 2009 6:25 PM)  
Inserted
Jan 02, 2009