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Structure of IDP90523

Pantoate-beta-alanine ligase from Yersinia pestis in complex with pantoate.

Edit deposit information
CSGID target
IDP90523 
PDB Id
3Q12 (NCBI MMDB
Authors
J.Osipiuk,N.Maltseva,K.Kwon,W.F.Anderson,A.Joachimiak,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
Jerzy Osipiuk 
Responsible lab
Argonne National Laboratory 
Deposition Date
Dec 16, 2010 
Release Date
Feb 02, 2011 

Annotation

Description
Pantoate-beta-alanine ligase, also known as panthotenate synthetase, catalyzes the formation of (R)-pantothenate from pantoate and beta-alanine which is the last step of pantothenate biosynthesis. The reaction is Mg2+-dependent. Pantothenate (vitamin B5) is a key precursor of the 4-phosphopantetheine moiety of coenzyme A (CoA) and the acyl carrier protein (ACP) which are essential for cell growth. Microorganisms and plants synthesize pantothenate, while animals obtain this nutrient from their diet. The pantothenate-biosynthetic pathway offers a potential target for the design of new drugs against microbial pathogens.  
Functional assignment
Ligase 

Ligands

Ligand code Name Ligand type
PAF pantoate biological
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on

Structure information

Unit cell parameters

Space Group
P 1  
Unit Cell

a=44.73Å, b=77.05Å, c=98.76Å
α=100.67, β=95.33, γ=94.43 
Solvent content
52.39  
Matthews coefficient
2.58  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
36.69-1.58Å (1.62-1.58Å)  
Rall(%)
15.2 
Rwork(%)
15.0 (27.2) 
Rfree(%)
19.5 (33.9) 
Num. observed reflections
153765 (5417) 
Num. Rfree reflections
7688 (271) 
Completeness(%)
87.2 (41.5) 

Model parameters

Num Atoms
10600  
Num Waters
1154  
Num Hetatoms
0  
Model mean isotropic B factor
21.120Å2  
RMSD bond length
0.018Å  
RMSD bond angle
1.668°  
Filename uploaded
idp90523_paf.pdb (uploaded on Dec 16, 2010 4:54 PM)  
Inserted
Dec 16, 2010