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Structure paper

TitleDiscovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.
Journal, issue, pagesAcs Chem. Biol., Vol. 4, Page 473-, Year 2009
Publish dateDec 18, 2008 (structure data deposition date)
AuthorsMochalkin, I. / Miller, J.R. / Narasimhan, L.S. / Thanabal, V. / Erdman, P. / Cox, P. / Prasad, J.V. / Lightle, S. / Huband, M. / Stover, K.
External linksAcs Chem. Biol. / PubMed:19413326
MethodsX-ray diffraction
Resolution1.77 - 2.5 Å
Structure data

PDB-2w6m:
Crystal structure of Biotin carboxylase from E. coli in complex with amino-oxazole fragment series
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-2w6n:
Crystal structure of Biotin carboxylase from E. coli in complex with amino-oxazole fragment series
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-2w6o:
Crystal structure of Biotin carboxylase from E. coli in complex with 4-Amino-7,7-dimethyl-7,8-dihydro-quinazolinone fragment
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-2w6p:
Crystal structure of Biotin carboxylase from E. coli in complex with 5-Methyl-6-phenyl-quinazoline-2,4-diamine
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-2w6q:
Crystal structure of Biotin carboxylase from E. coli in complex with the triazine-2,4-diamine fragment
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-2w6z:
Crystal structure of Biotin carboxylase from E. coli in complex with the 3-(3-Methyl-but-2-enyl)-3H-purin-6-ylamine fragment
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-2w70:
Crystal structure of Biotin carboxylase from E. coli in complex with the amino-thiazole-pyrimidine fragment
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-2w71:
Crystal structure of Biotin carboxylase from E. coli in complex with the imidazole-pyrimidine inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

Chemicals

ChemComp-OA1:
(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-OA2:
2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE

ChemComp-OA3:
4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

ChemComp-OA4:
5-methyl-6-phenylquinazoline-2,4-diamine

ChemComp-OA5:
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

ChemComp-L21:
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine

ChemComp-L22:
4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine

ChemComp-L23:
4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine

Source
  • escherichia coli (E. coli)
KeywordsLIGASE / ATP-BINDING / FATTY ACID BIOSYNTHESIS / NUCLEOTIDE-BINDING / LIPID SYNTHESIS / ATP-GRASP DOMAIN / FRAGMENT SCREENING

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