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Structure of IDP90800

Crystal Structure of Pantoate-Beta-alanine Ligase fromCampylobacter jejuni

Edit deposit information
CSGID target
IDP90800 
PDB Id
3MXT (NCBI MMDB
Authors
Y.Kim,M.Zhou,L.Papazisi,W.F.Anderson,A.Joachimiak 
Responsible person
Youngchang Kim 
Responsible lab
Argonne National Laboratory 
Deposition Date
May 07, 2010 
Release Date
Jun 16, 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 crystal structure of the pantothenate synthase from C. jejuni was determined to 1.85 A. The full-length apo-enzyme structure is more close to a closed-form which is found in the structures bound to cognate ligands such as pentoate, and/or AMP. The ligand binding patch in the N-terminal domain is filled with glycerol and water molecules in the absence of cognate ligand molecules.  
Functional assignment
 

Ligands

Ligand code Name Ligand type
GOL
MG
SO4
FMT
CL CHLORIDE ION
MSE modified residue

Structure information

Unit cell parameters

Space Group
P 61 2 2  
Unit Cell

a=83.31Å, b=83.31Å, c=148.68Å
α=90.00, β=90.00, γ=120.00 
Solvent content
45.64  
Matthews coefficient
2.26  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
27.49-1.85Å (1.92-1.85Å)  
Rall(%)
16.0 
Rwork(%)
15.8 (20.5) 
Rfree(%)
19.9 (29.0) 
Num. observed reflections
27778 (2861) 
Num. Rfree reflections
1394 (117) 
Completeness(%)
98.8 (99.0) 

Model parameters

Num Atoms
2749  
Num Waters
365  
Num Hetatoms
0  
Model mean isotropic B factor
36.600Å2  
RMSD bond length
0.011Å  
RMSD bond angle
1.264°  
RMSD dihedral angle
18.34°
 
Filename uploaded
dep1w.pdb (uploaded on May 07, 2010 5:45 PM)  
Inserted
May 07, 2010