Structure of IDP91568

2.60 Angstrom resolution crystal structure of a protein kinase domain of type III effector NleH2 (ECs1814) from Escherichia coli O157:H7 str. Sakai

Edit deposit information
CSGID target
IDP91568 
PDB Id
4O96 (NCBI MMDB
Authors
S.M.Anderson,A.S.Halavaty,Z.Wawrzak,M.Kudritska,T.Skarina,V.Yim,A.Savchenko,W.F.Anderson,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
Andrei Halavaty 
Responsible lab
Northwestern University 
Deposition Date
Jan 01, 2014 
Release Date
Jan 15, 2014 

Annotation

Description
The crystal structure of a C-terminal domain of enterohemorrhagic Escherichia coli type III effector NleH2 has been determined to 2.6 Å resolution. The structure resembles those of protein kinases featuring the catalytic, activation, and glycine-rich loop motifs and ATP-binding site. The position of helix αC and the lack of a conserved arginine within an equivalent HRD motif suggested that the NleH2 kinase domain''s active conformation might not require phosphorylation. The activation segment markedly contributed to the dimerization interface of NleH2, which can also accommodate the NleH1-NleH2 heterodimer. The C-terminal PDZ-binding motif of NleH2 provided bases for interaction with host proteins.  
Functional assignment
protein kinase 

Ligands

Ligand code Name Ligand type
PEG crystallization
175 3,5-dihydro-5-methylidene-4h-imidazol-4-on

Structure information

Unit cell parameters

Space Group
P 4 21 2  
Unit Cell

a=147.25Å, b=147.25Å, c=83.05Å
α=90.00, β=90.00, γ=90.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
46.61-2.60Å (2.67-2.60Å)  
Rall(%)
21.0 
Rwork(%)
20.8 (33.8) 
Rfree(%)
25.3 (36.4) 
Num. observed reflections
28313 (1984) 
Num. Rfree reflections
1443 (105) 
Completeness(%)
99.0 (95.8) 

Model parameters

Num Atoms
5199  
Num Waters
170  
Num Hetatoms
201  
Model mean isotropic B factor
59.250Å2  
RMSD bond length
0.013Å  
RMSD bond angle
1.669°  
Filename uploaded
4O96.pdb (uploaded on Feb 28, 2014 5:14 PM)  
Inserted
Feb 28, 2014