ACCase Datasets

This web page provides modeling data for the redesign of previously identified lead inhibitors of bacterial biotin carboxylase (BC) to expand the spectrum of organisms sensitive to amino-oxazole derivatives. The target enzyme is involved in fatty acid biosynthesis in bacteria, thus it is an attractive target for antibacterial development. Specifically, we constructed a large combinatorial library of antibiotic candidates, which were subsequently subjected to structure-based virtual screening against several biotin carboxylase isoforms. Structural insights gained from this study will be tested experimentally in in vitro and in vivo systems to increase the potency of amino-oxazole inhibitors towards both Gram-negative as well as Gram-positive species.
csb13
If you use our ACCase datasets, please cite the following paper:
Docking of amino-oxazoles to bacterial BC isoforms
Dataset Download Size MD5  

 
BC structures bc-structures.tar.gz 382k 986b5464b50dd23cdcf6a7eb00837e0b  
Docked conformations:        
  • E. coli docking-ec.sdf.gz 4.1G caaa23b9bb199b17e21daba39dd3ad74  
  • H. influenzae docking-hi.sdf.gz 4.1G 399dc3bc82165882700a0d5d31705850  
  • P. aeruginosa docking-pa.sdf.gz 4.1G 65132a4aaa6cd1c6574af584ae87fb4a  
  • M. catarrhalis docking-mc.sdf.gz 4.1G d7521c118c11ec062639cc42e8cf0b72  
  • E. faecalis docking-ef.sdf.gz 4.1G a55c32008413be75ba2a38ae07c607e5  
  • S. pneumoniae docking-sp.sdf.gz 4.1G e30eb21aeeba0797d76dc25d5f144e65  
  • S. aureus docking-sa.sdf.gz 4.1G 47bf99166d3b7040304b5d90de0e0062  
Compound ranking:        
  • E. coli ranking-ec.dat.gz 29M d6538d86959c55d747023caf7436807f  
  • H. influenzae ranking-hi.dat.gz 29M aab00a1dc7e7d60c8e53dfda3e85566b  
  • P. aeruginosa ranking-pa.dat.gz 29M 2385953d34ce7e9eef0dedfb2098f8c4  
  • M. catarrhalis ranking-mc.dat.gz 29M 5faf3139c8084eadfe3bf224758cb1e0  
  • E. faecalis ranking-ef.dat.gz 29M 44b9cdb3d0ef22fdb4d3d2cd38f01c15  
  • S. pneumoniae ranking-sp.dat.gz 29M dd399ec76ab46e3f43e29f2538c5f701  
  • S. aureus ranking-sa.dat.gz 29M 50fa7ffbd92e5d7e816f43a69a6c8877  
Top ranks against GNB: 1-100 101-200 201-300 301-400 401-500 501-600 601-700 701-800 801-900 901-1000
Top ranks against GPB: 1-100 101-200 201-300 301-400 401-500 501-600 601-700 701-800 801-900 901-1000
Top ranks against GPB and GNB: 1-100 101-200 201-300 301-400 401-500 501-600 601-700 701-800 801-900 901-1000

 

© Michal Brylinski
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