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Structure of IDP90797

Crystal Structure of Pantoate-beta-Alanine Ligase from Salmonella typhimurium

Edit deposit information
CSGID target
IDP90797 
PDB Id
3MUE (NCBI MMDB
Authors
Y.Kim,M.Makowska-Grzyska,N.Maltseva,K.Kwon,W.F.Anderson,A.Joachimiak 
Responsible person
Youngchang Kim 
Responsible lab
Argonne National Laboratory 
Deposition Date
May 03, 2010 
Release Date
May 26, 2010 

Annotation

Description
Pantoate-beta-alanine ligase, or pantothenate synthase, catalyses the formation of pantothenate from pantoate and alanine as a part of pantothenate biosynthesis pathway. The 2.7 A full-length structure revealed the apo-enzyme in an open form with a more open space between the N-terminal ligand binding domain and the C-terminal hinge domain which are connect by a flexible loop. The ligand binding patch in the N-terminal domain are filled with solvent molecules such as glycerol and water molecules in the absence of cognate ligand molecules.  
Functional assignment
 

Ligands

Ligand code Name Ligand type
EOH ethanol crystallization
GOL
SO4
ACY

Structure information

Unit cell parameters

Space Group
C 1 2 1  
Unit Cell

a=158.23Å, b=134.92Å, c=93.92Å
α=90.00, β=93.96, γ=90.00 
Solvent content
68.35  
Matthews coefficient
3.89  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
35.39-2.70Å (2.80-2.70Å)  
Rall(%)
18.1 
Rwork(%)
17.8 (25.1) 
Rfree(%)
22.9 (33.2) 
Num. observed reflections
56080 (4875) 
Num. Rfree reflections
2848 (229) 
Completeness(%)
98.9 (91.0) 

Model parameters

Num Atoms
9398  
Num Waters
339  
Num Hetatoms
125  
Model mean isotropic B factor
65.140Å2  
RMSD bond length
0.010Å  
RMSD bond angle
1.280°  
RMSD dihedral angle
19.18°
 
Filename uploaded
dep1w.pdb (uploaded on May 03, 2010 12:36 AM)  
Inserted
May 03, 2010