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Structure of IDP02771

Crystal Structure of Pantoate-beta-alanine Ligase Comlexed with AMP fromFrancisella tularensis

Edit deposit information
CSGID target
IDP02771 
PDB Id
3N8H (NCBI MMDB
Authors
N.Maltseva,Y.Kim,L.Papazisi,W.F.Anderson,A.Joachimiak 
Responsible person
Natalia Maltseva 
Responsible lab
Argonne National Laboratory 
Deposition Date
May 28, 2010 
Release Date
Jun 16, 2010 

Annotation

Description
Pantoate-beta-alanine ligase (pantothenate synthase) participates in pantothenate biosynthesis pathway by catalyzing the formation of (R)-pantothenate from D-pantoate and beta-alanine. (R)-pantothenate is also called vitamin B5 or D-pantothenic acid. Micro-organisms and plants must synthesize pantothenate, while animals obtain this essential nutrient from their diet. Enzymes from pantothenate biosynthesis pathway offer targets for developing drugs against microbial pathogens. The crystal structure of Pantoate-beta-alanine ligase complexed with AMP from Francisella tularensis subsp. tularensis SCHU S4 was solved to 2A resolution. 
Functional assignment
 

Ligands

Ligand code Name Ligand type
AMP
GOL
ACY
MSE modified residue

Structure information

Unit cell parameters

Space Group
P 43  
Unit Cell

a=47.20Å, b=47.20Å, c=259.50Å
α=90.00, β=90.00, γ=90.00 
Solvent content
48.39  
Matthews coefficient
2.38  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
32.32-2.00Å (2.07-2.00Å)  
Rall(%)
18.0 
Rwork(%)
17.7 (22.3) 
Rfree(%)
22.3 (27.0) 
Num. observed reflections
39680 (3800) 
Num. Rfree reflections
1984 (185) 
Completeness(%)
99.4 (99.0) 

Model parameters

Num Atoms
4696  
Num Waters
331  
Num Hetatoms
45  
Model mean isotropic B factor
45.070Å2  
RMSD bond length
0.010Å  
RMSD bond angle
1.203°  
RMSD dihedral angle
22.17°
 
Filename uploaded
dep.pdb (uploaded on May 28, 2010 10:26 AM)  
Inserted
May 28, 2010