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Structure of IDP00044

Crystal structure of BA2930 - a putative aminoglycoside N3-acetyltransferase from Bacillus anthracis

Edit deposit information
CSGID target
IDP00044 
PDB Id
3E4F (NCBI MMDB
Authors
M.M.Klimecka,M.Chruszcz,T.Skarina,O.Onopryienko,M.Cymborowski,A.Savchenko,A.Edwards,W.Anderson,W.Minor,Center For Structural Genomics Of Infectious Diseases (Csgid) 
Responsible person
Majka Klimecka 
Responsible lab
University of Virginia 
Deposition Date
Aug 11, 2008 
Release Date
Aug 19, 2008 

Annotation

Description
Aminoglycosides comprise a large, structurally diverse family of water-soluble polycationic antibiotics, such as gentamicin and kanamycin (Azucena and Mobashery, 2001). mechanisms. Aminoglycoside N-acetyltransferases (AACs) serve as one component of the bacterical antibiotic resistance mechanisms against aminoglycosides. By acetylating amino groups in an acetyl-CoA-dependent manner, these enzymes are capable of abolishing the activity of these antibiotics (Llano-Sotelo, 2002). This structure is that of the apo-form of the putative aminoglycoside N-acetyltransferase BA2930 from Bacillus anthracis. Analysis of the structure indicates that it possesses a characteristic fold identified for only one other N-acetyltransferase, that of the Antibiotic_NAT family from Bacillus subtilis (PDB code 2NYG). Analysis of the binding mode of the ligands for the enzyme may significantly contribute to existing knowledge of the mechanisms of anthrax drug resistance.  
Functional assignment
aminoglycoside N-acetyltransferase 

Ligands

Ligand code Name Ligand type
CL CHLORIDE ION
AE3 2-(2-ethoxyethoxy)ethanol
6JZ 3,6,9,12,15-pentaoxaheptadecane
P3G 3,6,9,12,15-pentaoxaheptadecane
MSE modified residue

Structure information

Unit cell parameters

Space Group
P 21 21 21  
Unit Cell

a=36.31Å, b=108.05Å, c=132.81Å
α=90.00, β=90.00, γ=90.00 
Solvent content
43.22  
Matthews coefficient
2.17  

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
50.00-2.00Å (2.05-2.00Å)  
Rall(%)
17.5 
Rwork(%)
17.3 (16.9) 
Rfree(%)
22.6 (23.8) 
Num. observed reflections
36210 (2560) 
Num. Rfree reflections
1810 (112) 
Completeness(%)
99.7 (97.5) 

Model parameters

Num Atoms
3976  
Num Waters
293  
Num Hetatoms
405  
Model mean isotropic B factor
25.853Å2  
RMSD bond length
0.017Å  
RMSD bond angle
1.666°  
Filename uploaded
BA2930_native_refmac11.pdb (uploaded on Oct 27, 2008 12:52 PM)  
Inserted
Oct 27, 2008