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Structure of IDP00896

1.55 Angstrom Crystal Structure of an Acetyl Esterase from Salmonella typhimurium

Edit deposit information
CSGID target
IDP00896 
PDB Id
3GA7 (NCBI MMDB
Authors
G.Minasov,Z.Wawrzak,J.Brunzelle,O.Onopriyenko,T.Skarina,S.N.Peterson,A.Savchenko,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
George Minasov 
Responsible lab
Northwestern University 
Deposition Date
Feb 16, 2009 
Release Date
Feb 24, 2009 

Annotation

Description
Aes is the central regulator of the Escherichia coli maltose system. Aes catalyzes hydrolysis of p-nitrophenyl esters of fatty acids, preferring substrates with short (less than 8 in length) acyl chains. Aes binds to the maltose operon regulator, MalT, and inhibits MalT transcriptional activation activity in competition with its inducer, maltotriose. Aes also binds to alpha-galactosidase; this interaction stimulates Aes esterase activity and inhibits alpha-galactosidase, suggesting that Aes may have a physiological role in regulation of metabolism of carbohydrates. The enzyme is monomeric. The catalytic triad is predicted to comprise Ser165, Asp262, and His292. In the presented crystal structure of Acetyl Esterase from Salmonella typhimurium active site Ser-165 is phosphorylated.  
Functional assignment
Acetyl esterase 

Ligands

Ligand code Name Ligand type
CL crystallization
SEP phosphoserine
MSE modified residue

Structure information

Unit cell parameters

Space Group
C 2 2 21  
Unit Cell

a=82.75Å, b=133.21Å, c=64.14Å
α=90.00, β=90.00, γ=90.00 
Solvent content
47.52  
Matthews coefficient
2.34  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
30.00-1.55Å (1.59-1.55Å)  
Rall(%)
14.0 
Rwork(%)
13.8 (16.2) 
Rfree(%)
17.7 (20.5) 
Num. observed reflections
51613 (3733) 
Num. Rfree reflections
2632 (201) 
Completeness(%)
99.6 (98.9) 

Model parameters

Num Atoms
2755  
Num Waters
472  
Num Hetatoms
640  
Model mean isotropic B factor
11.610Å2  
RMSD bond length
0.010Å  
RMSD bond angle
1.320°  
Filename uploaded
rcsb051617.pdb (uploaded on Mar 18, 2009 5:40 PM)  
Inserted
Mar 18, 2009