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Structure of IDP02329

1.8 Angstrom Resolution Crystal Structure of Enoyl-CoA Hydratase from Bacillus anthracis.

Edit deposit information
CSGID target
IDP02329 
PDB Id
3KQF (NCBI MMDB
Authors
G.Minasov,A.Halavaty,Z.Wawrzak,T.Skarina,O.Onopriyenko,L.Papazisi,A.Savchenko,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
George Minasov 
Responsible lab
Northwestern University 
Deposition Date
Nov 17, 2009 
Release Date
Nov 24, 2009 

Annotation

Description
Enoyl-CoA hydratase catalyses the conversion of (3S)-3-Hydroxyacyl-CoA to trans-2,3-Dehydroacyl-CoA + H2O, the second step in the fatty acid metabolic pathway. A plethora of homologs to this Bacillus anthracis protein have been structurally characterized. Similar to many of the homologs, the hexameric biological unit is observed within the crystal’s asymmetric unit. The Enoyl-CoA hydratase monomer is also similar to previously reported structures. Each monomer consists of a larger globular N-terminal domain and a smaller α-helical C-terminal domain. The C-terminal domain extends away from the globular core to interact with several adjacent molecules in the biological hexamer. The active site lies in a cavity between one molecule’s N-terminal globular core and an adjacent molecule’s C-terminal α-helical domain. 
Functional assignment
 

Ligands

Ligand code Name Ligand type
CA
CL CHLORIDE ION
MSE modified residue

Structure information

Unit cell parameters

Space Group
P 1 21 1  
Unit Cell

a=73.75Å, b=130.72Å, c=73.80Å
α=90.00, β=114.47, γ=90.00 
Solvent content
33.68  
Matthews coefficient
1.85  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
29.87-1.80Å (1.85-1.80Å)  
Rall(%)
15.7 
Rwork(%)
15.5 (20.4) 
Rfree(%)
19.3 (25.7) 
Num. observed reflections
115609 (7849) 
Num. Rfree reflections
5780 (399) 
Completeness(%)
98.8 (91.2) 

Model parameters

Num Atoms
13305  
Num Waters
843  
Num Hetatoms
0  
Model mean isotropic B factor
15.180Å2  
RMSD bond length
0.011Å  
RMSD bond angle
1.324°  
Filename uploaded
idp02329.pdb (uploaded on Nov 19, 2009 12:27 AM)  
Inserted
Nov 19, 2009