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Molecular motions as a drug target: mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors.

Laine E, Martínez L, Ladant D, Malliavin T, Blondel A.

Toxins (Basel). 2012 Aug;4(8):580-604. Epub 2012 Jul 31. Review.


Inhibitors of Bacillus anthracis edema factor.

Seifert R, Dove S.

Pharmacol Ther. 2013 Nov;140(2):200-12. doi: 10.1016/j.pharmthera.2013.07.002. Epub 2013 Jul 9. Review.


Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis edema factor.

Laine E, Goncalves C, Karst JC, Lesnard A, Rault S, Tang WJ, Malliavin TE, Ladant D, Blondel A.

Proc Natl Acad Sci U S A. 2010 Jun 22;107(25):11277-82. doi: 10.1073/pnas.0914611107. Epub 2010 Jun 7.


Calcium-independent calmodulin binding and two-metal-ion catalytic mechanism of anthrax edema factor.

Shen Y, Zhukovskaya NL, Guo Q, Florián J, Tang WJ.

EMBO J. 2005 Mar 9;24(5):929-41. Epub 2005 Feb 17.


Activation of the edema factor of Bacillus anthracis by calmodulin: evidence of an interplay between the EF-calmodulin interaction and calcium binding.

Laine E, Martínez L, Blondel A, Malliavin TE.

Biophys J. 2010 Oct 6;99(7):2264-72. doi: 10.1016/j.bpj.2010.07.044.


The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis.

Laine E, Yoneda JD, Blondel A, Malliavin TE.

Proteins. 2008 Jun;71(4):1813-29. doi: 10.1002/prot.21862.


Structural and kinetic analyses of the interaction of anthrax adenylyl cyclase toxin with reaction products cAMP and pyrophosphate.

Guo Q, Shen Y, Zhukovskaya NL, Florián J, Tang WJ.

J Biol Chem. 2004 Jul 9;279(28):29427-35. Epub 2004 May 6.


The adenylyl cyclase activity of anthrax edema factor.

Tang WJ, Guo Q.

Mol Aspects Med. 2009 Dec;30(6):423-30. doi: 10.1016/j.mam.2009.06.001. Epub 2009 Jun 26. Review.


Dynamics and energetics: a consensus analysis of the impact of calcium on EF-CaM protein complex.

Laine E, Blondel A, Malliavin TE.

Biophys J. 2009 Feb 18;96(4):1249-63. doi: 10.1016/j.bpj.2008.10.055. Erratum in: Biophys J. 2010 Jan 6;98(1):174.


Protein-protein docking and analysis reveal that two homologous bacterial adenylyl cyclase toxins interact with calmodulin differently.

Guo Q, Jureller JE, Warren JT, Solomaha E, Florián J, Tang WJ.

J Biol Chem. 2008 Aug 29;283(35):23836-45. doi: 10.1074/jbc.M802168200. Epub 2008 Jun 26.


Molecular analysis of the interaction of anthrax adenylyl cyclase toxin, edema factor, with 2'(3')-O-(N-(methyl)anthraniloyl)-substituted purine and pyrimidine nucleotides.

Taha HM, Schmidt J, Göttle M, Suryanarayana S, Shen Y, Tang WJ, Gille A, Geduhn J, König B, Dove S, Seifert R.

Mol Pharmacol. 2009 Mar;75(3):693-703. doi: 10.1124/mol.108.052340. Epub 2008 Dec 4.


An extended conformation of calmodulin induces interactions between the structural domains of adenylyl cyclase from Bacillus anthracis to promote catalysis.

Drum CL, Yan SZ, Sarac R, Mabuchi Y, Beckingham K, Bohm A, Grabarek Z, Tang WJ.

J Biol Chem. 2000 Nov 17;275(46):36334-40.


Calcium dependence of the interaction between calmodulin and anthrax edema factor.

Ulmer TS, Soelaiman S, Li S, Klee CB, Tang WJ, Bax A.

J Biol Chem. 2003 Aug 1;278(31):29261-6. Epub 2003 Apr 29.


Inhibition of the adenylyl cyclase toxin, edema factor, from Bacillus anthracis by a series of 18 mono- and bis-(M)ANT-substituted nucleoside 5'-triphosphates.

Taha H, Dove S, Geduhn J, König B, Shen Y, Tang WJ, Seifert R.

Naunyn Schmiedebergs Arch Pharmacol. 2012 Jan;385(1):57-68. doi: 10.1007/s00210-011-0688-9. Epub 2011 Sep 24.


ATP conformations and ion binding modes in the active site of anthrax edema factor: a computational analysis.

Martínez L, Laine E, Malliavin TE, Nilges M, Blondel A.

Proteins. 2009 Dec;77(4):971-83. doi: 10.1002/prot.22523.


Distinct interactions of 2'- and 3'-O-(N-methyl)anthraniloyl-isomers of ATP and GTP with the adenylyl cyclase toxin of Bacillus anthracis, edema factor.

Suryanarayana S, Wang JL, Richter M, Shen Y, Tang WJ, Lushington GH, Seifert R.

Biochem Pharmacol. 2009 Aug 1;78(3):224-30.


Discovery of a small molecule that inhibits the interaction of anthrax edema factor with its cellular activator, calmodulin.

Lee YS, Bergson P, He WS, Mrksich M, Tang WJ.

Chem Biol. 2004 Aug;11(8):1139-46.


Structure-based inhibitor discovery against adenylyl cyclase toxins from pathogenic bacteria that cause anthrax and whooping cough.

Soelaiman S, Wei BQ, Bergson P, Lee YS, Shen Y, Mrksich M, Shoichet BK, Tang WJ.

J Biol Chem. 2003 Jul 11;278(28):25990-7. Epub 2003 Apr 3.

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