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Structure of IDP04689

Crystal structure of enoyl-CoA hydratase from Bacillus anthracis str. 'Ames Ancestor'

Edit deposit information
CSGID target
IDP04689 
PDB Id
3PEA (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
Oct 25, 2010 
Release Date
Nov 03, 2010 

Annotation

Description
Enoyl-CoA hydratase is an enzyme that hydrates the double bond between the second and third carbons on acyl-CoA. The enzyme catalyzes the second step in the break down of fatty acids or the second step of β-oxidation in fatty acid metabolism. Here, we report the crystal structure of enoyl-CoA hydratase from Bacillus anthracis str. 'Ames Ancestor' determined at 1.82 A resolution. The crystal structure shows a hexamer formation. The hexamer is a dimer of trimers. Each monomer is folded into a right-handed spiral of four turns, followed by two small domains, which are involved in trimerization. Each turn of the spiral consists of two beta-strands and an alpha-helix. The mechanism for the hydratase/dehydratase reaction follows a syn-stereochemistry, a preference that is opposite to the nonenzymatic reaction. The active-site architecture agrees with this stereochemistry. 
Functional assignment
fatty acid metabolism 

Ligands

Ligand code Name Ligand type
PG4 biological
FLC citrate anion crystallization
MSE modified residue
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on

Structure information

Unit cell parameters

Space Group
P 1  
Unit Cell

a=68.95Å, b=75.12Å, c=89.49Å
α=89.04, β=90.01, γ=75.47 
Solvent content
53.06  
Matthews coefficient
2.62  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
89.48-1.82Å (1.86-1.82Å)  
Rall(%)
16.4 
Rwork(%)
16.2 (24.0) 
Rfree(%)
19.4 (29.1) 
Num. observed reflections
151566 (10267) 
Num. Rfree reflections
7578 (538) 
Completeness(%)
96.8 (88.3) 

Model parameters

Num Atoms
12808  
Num Waters
930  
Num Hetatoms
0  
Model mean isotropic B factor
25.280Å2  
RMSD bond length
0.017Å  
RMSD bond angle
1.559°  
Filename uploaded
cyc_refmac10.pdb (uploaded on Oct 26, 2010 11:48 AM)  
Inserted
Oct 26, 2010