A three-dimensional model of the myoglobin molecule obtained by x-ray analysis, Nature, vol.181, pp.662-666, 1958. ,
What's in a name? Why these proteins are intrinsically disordered: Why these proteins are intrinsically disordered ,
Enhanced sampling techniques in molecular dynamics simulations of biological systems, Biochim. Biophys. Acta, vol.1850, pp.872-877, 2015. ,
Extended Phase-Space Methods for Enhanced Sampling in Molecular Simulations: A, Review. Front. Bioeng. Biotechnol, vol.3, p.125, 2015. ,
Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review, Mol. Simul, vol.42, pp.1046-1055, 2016. ,
Significantly Improved Protein Folding Thermodynamics Using a Dispersion-Corrected Water Model and a New Residue-Specific Force Field, J. Phys. Chem. Lett, vol.8, pp.3199-3205, 2017. ,
Improved side-chain torsion potentials for the Amber ff99SB protein force field, Proteins, vol.78, pp.1950-1958, 2010. ,
Release factors eRF1 and RF2: A universal mechanism controls the large conformational changes, J. Biol. Chem, vol.279, pp.53875-53885, 2004. ,
A highly strained nuclear conformation of the exportin Cse1p revealed by molecular dynamics simulations, Structure, vol.14, pp.1469-1478, 2006. ,
Discovery through the computational microscope, Structure, vol.17, pp.1295-1306, 2009. ,
The crystal structure of diphtheria toxin, Nature, vol.357, pp.216-222, 1992. ,
Refined structure of monomeric diphtheria toxin at 2.3 A resolution, Protein Sci, vol.3, pp.1464-1475, 1994. ,
Domain swapping: Entangling alliances between proteins, Proc. Natl. Acad. Sci, vol.91, pp.3127-3131, 1994. ,
Crystal structure of diphtheria toxin bound to nicotinamide adenine dinucleotide, Biochemistry, vol.35, pp.1137-1149, 1996. ,
Crystal structure of nucleotide-free diphtheria toxin, Biochemistry, vol.36, pp.481-488, 1997. ,
Dimeric form of diphtheria toxin: Purification and characterization, Biochemistry, vol.25, pp.2425-2430, 1986. ,
Diphtheria toxin conformational switching at acidic pH, FEBS J, vol.281, pp.2115-2122, 2014. ,
Topography of helices 5-7 in membrane-inserted diphtheria toxin T domain: Identification and insertion boundaries of two hydrophobic sequences that do not form a stable transmembrane hairpin, J. Biol. Chem, vol.277, pp.16517-16527, 2002. ,
Membrane Association of the Diphtheria Toxin Translocation Domain Studied by Coarse-Grained Simulations and Experiment, J. Membrane Biol, vol.248, pp.529-543, 2015. ,
Targeting Electrostatic Interactions in Accelerated Molecular Dynamics with Application to Protein Partial Unfolding, J. Chem. Theory Comput, vol.11, pp.2550-2559, 2015. ,
Microsecond Simulations of the Diphtheria Toxin Translocation Domain in Association with Anionic Lipid Bilayers, J. Phys. Chem. B, vol.119, pp.12074-12085, 2015. ,
Ladokhin, A. pH-Triggered Conformational Switching of the Diphtheria Toxin T-Domain: The Roles of N-Terminal Histidines, J. Mol. Biol, vol.425, pp.2752-2764, 2013. ,
Botulinum and Tetanus Neurotoxins, Annu. Rev. Biochem, 2019. ,
Development of Germline-Humanized Antibodies Neutralizing Botulinum Neurotoxin A and B, PLoS ONE, vol.11, 2016. ,
URL : https://hal.archives-ouvertes.fr/pasteur-01784826
, Neutralization of Botulinum Neurotoxin Type E by a Humanized Antibody
The European AntibotABE Framework Program and Its Update: Development of Innovative Botulinum Antibodies, Toxins, vol.9, 2017. ,
A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different conformation than SNAP-25 substrate, Structure, vol.16, pp.1588-1597, 2008. ,
Structural insight into exosite binding and discovery of novel exosite inhibitors of botulinum neurotoxin serotype A through in silico screening, J. Comput. Aided Mol. Des, vol.28, pp.765-778, 2014. ,
Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotype A, Bioorg. Med. Chem, vol.23, pp.5489-5495, 2015. ,
Substrate-based inhibitors exhibiting excellent protective and therapeutic effects against Botulinum Neurotoxin A intoxication, Sci. Rep, 2015. ,
Interactions of a potent cyclic peptide inhibitor with the light chain of botulinum neurotoxin A: Insights from X-ray crystallography, Bioorg. Med. Chem, vol.23, pp.7264-7273, 2015. ,
Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E: Structure-activity relationship and a pharmacophore model, Bioorg. Med. Chem, vol.24, pp.3978-3985, 2016. ,
Mechanism of inhibition of botulinum neurotoxin type A light chain by two quinolinol compounds, Arch. Biochem. Biophys, vol.618, pp.15-22, 2017. ,
Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A, vol.137, pp.36-47, 2017. ,
Crystal structure of botulinum neurotoxin type A and implications for toxicity, Nat. Struct. Biol, vol.5, pp.898-902, 1998. ,
Structural analysis of the catalytic and binding sites of Clostridium botulinum neurotoxin B, Nat. Struct. Biol, vol.7, pp.693-699, 2000. ,
Domain organization in Clostridium botulinum neurotoxin type E is unique: Its implication in faster translocation, J. Mol. Biol, vol.386, pp.233-245, 2009. ,
The structure of the tetanus toxin reveals pH-mediated domain dynamics, EMBO Rep, vol.18, pp.1306-1317, 2017. ,
Botulinum neurotoxin is shielded by NTNHA in an interlocked complex, Science, vol.335, pp.977-981, 2012. ,
Molecular Assembly of Clostridium botulinum progenitor M complex of type E, Sci Rep, vol.5, 2015. ,
Role of metals in the biological activity of Clostridium botulinum neurotoxins, Biochemistry, vol.43, pp.2209-2216, 2004. ,
Structural and functional analysis of botulinum neurotoxin subunits for pH-dependent membrane channel formation and translocation, Biochim. Biophys. Acta, vol.1854, pp.1510-1516, 2015. ,
Long-time molecular dynamics simulations of botulinum biotoxin type-A at different pH values and temperatures, J. Mol. Model, vol.13, pp.559-572, 2007. ,
The adenylyl cyclase activity of anthrax edema factor, Mol. Asoects Med, vol.30, pp.423-430, 2009. ,
ExoY, an actin-activated nucleotidyl cyclase toxin from P. aeruginosa: A minireview, Toxicon, vol.149, pp.65-71, 2018. ,
URL : https://hal.archives-ouvertes.fr/pasteur-01765203
Structural basis for the activation of anthrax adenylyl cyclase exotoxin by calmodulin, Nature, vol.415, pp.396-402, 2002. ,
Structural basis for the interaction of Bordetella pertussis adenylyl cyclase toxin with calmodulin, EMBO J, vol.24, pp.3190-3201, 2005. ,
Crystal structure and substrate specificity of ExoY, a unique T3SS mediated secreted nucleotidyl cyclase toxin from Pseudomonas aeruginosa, Biochim. Biophys. Acta Gen. Subj, vol.1862, pp.2090-2103, 2018. ,
Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics, Toxins, vol.9, 0199. ,
URL : https://hal.archives-ouvertes.fr/hal-01907204
Molecular motions as a drug target: Mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors, Toxins (Basel), vol.2012, pp.580-604 ,
URL : https://hal.archives-ouvertes.fr/pasteur-01459064
Bordetella pertussis adenylate cyclase: A toxin with multiple talents, Trends Microbiol, vol.7, pp.172-176, 1999. ,
A bacterial two-hybrid system based on a reconstituted signal transduction pathway, Proc. Natl. Acad. Sci, vol.95, pp.5752-5756, 1998. ,
Disaster Preparedness: Biological Threats and Treatment Options, Pharmacotherapy, vol.38, pp.217-234, 2018. ,
Protein-protein docking and analysis reveal that two homologous bacterial adenylyl cyclase toxins interact with calmodulin differently, J. Biol. Chem, vol.283, pp.23836-23845, 2008. ,
Structure of anthrax edema factor-calmodulin-adenosine 5'-(alpha,beta-methylene)-triphosphate complex reveals an alternative mode of ATP binding to the catalytic site, Biochem. Biophys. Res. Commun, vol.317, pp.309-314, 2004. ,
Structural and kinetic analyses of the interaction of anthrax adenylyl cyclase toxin with reaction products cAMP and pyrophosphate, J. Biol. Chem, vol.279, pp.29427-29435, 2004. ,
Calcium-independent calmodulin binding and two-metal-ion catalytic mechanism of anthrax edema factor, EMBO J, vol.24, pp.929-941, 2005. ,
ATP conformations and ion binding modes in the active site of anthrax edema factor: A computational analysis, Proteins, vol.77, pp.971-983, 2009. ,
Mechanism of reactant and product dissociation from the Anthrax Edema Factor: A Locally Enhanced Sampling and Steered Molecular Dynamics Study, Proteins, 2011. ,
Physiological calcium concentrations regulate calmodulin binding and catalysis of adenylyl cyclase exotoxins, EMBO J, vol.21, pp.6721-6732, 2002. ,
Identification of residues essential for catalysis and binding of calmodulin in Bordetella pertussis adenylate cyclase by site-directed mutagenesis, EMBO J, vol.8, pp.967-972, 1989. ,
Activation of the edema factor of Bacillus anthracis by calmodulin: Evidence of an interplay between the EF-calmodulin interaction and calcium binding, Biophys. J, vol.99, pp.2264-2272, 2010. ,
Differential role of Calmodulin and Calcium ions in the stabilization of the catalytic domain of adenyl cyclase CyaA from Bordetella pertussis, Proteins, vol.80, pp.1028-1040, 2012. ,
Structure, dynamics and interaction with kinase targets: Computer simulations of calmodulin, Biochim. Biophys. Acta, vol.1697, pp.289-300, 2004. ,
Essential role of methionine residues in calmodulin binding to Bordetella pertussis adenylate cyclase, as probed by selective oxidation and repair by the peptide methionine sulfoxide reductases, J. Biol. Chem, vol.279, pp.30210-30218, 2004. ,
URL : https://hal.archives-ouvertes.fr/hal-01636955
NMR and circular dichroic studies on the solution conformation of a synthetic peptide derived from the calmodulin-binding domain of Bordetella pertussis adenylate cyclase, Eur. J. Biochem, vol.196, pp.67-72, 1991. ,
Calmodulin binding of a peptide derived from the regulatory domain of Bordetella pertussis adenylate cyclase, J. Biol. Chem, vol.270, pp.7088-7096, 1995. ,
Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain, Proteins, vol.82, pp.2483-2496, 2014. ,
URL : https://hal.archives-ouvertes.fr/pasteur-01107491
Interaction with adenylate cyclase toxin from Bordetella pertussis affects the metal binding properties of calmodulin, FEBS Open Bio, vol.7, pp.25-34, 2017. ,
Protein structure modeling with MODELLER, Methods Mol. Biol, vol.1137, pp.1-15, 2014. ,
Calmodulin fishing with a structurally disordered bait triggers CyaA catalysis, PLoS Biol, vol.15, 2017. ,
Calcium dependence of the interaction between calmodulin and anthrax edema factor, J. Biol. Chem, vol.278, pp.29261-29266, 2003. ,
The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis, Proteins, vol.71, pp.1813-1829, 2008. ,
Dynamics and energetics: A consensus analysis of the impact of calcium on EF-CaM protein complex, Biophys. J, vol.96, pp.1249-1263, 2009. ,
Calcium-induced conformational transition revealed by the solution structure of apo calmodulin, Nat. Struct. Biol, vol.2, pp.758-767, 1995. ,
Calcium-induced structural changes and domain autonomy in calmodulin, Nat. Struct. Biol, vol.2, pp.777-783, 1995. ,
A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations, Chem. Phys. Lett, vol.426, pp.168-175, 2006. ,
Mapping the network of pathways of CO diffusion in myoglobin, J. Am. Chem. Soc, vol.132, pp.1010-1017, 2010. ,
Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information, J. Chem. Theory Comput, vol.11, pp.3446-3454, 2015. ,
URL : https://hal.archives-ouvertes.fr/pasteur-01300945
Mutation in the ?-hairpin of the Bordetella pertussis adenylate cyclase toxin modulates N-lobe conformation in calmodulin, Biochem. Biophys. Res. Commun, vol.453, pp.43-48, 2014. ,
Towards selective inhibitors of adenylyl cyclase toxin from Bordetella pertussis, Trends Microbiol, vol.20, pp.343-351, 2012. ,
Susceptibility to Erythromycin and Virulence-Related Genotype Changes in China (1970-2014), PLoS ONE, vol.10, 2015. ,
Structure-based inhibitor discovery against adenylyl cyclase toxins from pathogenic bacteria that cause anthrax and whooping cough, J. Biol. Chem, vol.278, pp.25990-25997, 2003. ,
Molecular analysis of the interaction of Bordetella pertussis adenylyl cyclase with fluorescent nucleotides, Mol. Pharmacol, vol.72, pp.526-535, 2007. ,
Molecular analysis of the interaction of anthrax adenylyl cyclase toxin, edema factor, Mol. Pharmacol, vol.2, issue.3, pp.693-703, 2009. ,
Bis-halogen-anthraniloyl-substituted nucleoside 5 -triphosphates as potent and selective inhibitors of Bordetella pertussis adenylyl cyclase toxin, J. Pharmacol. Exp. Ther, vol.336, pp.104-115, 2011. ,
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, Naunyn Schmiedebergs Arch. Pharmacol, vol.385, pp.57-68, 2012. ,
Differential inhibition of adenylyl cyclase isoforms and soluble guanylyl cyclase by purine and pyrimidine nucleotides, J. Biol. Chem, vol.279, 2004. ,
Discovery of a small molecule that inhibits the interaction of anthrax edema factor with its cellular activator, calmodulin, Chem. Biol, vol.11, pp.1139-1146, 2004. ,
Selective inhibition of anthrax edema factor by adefovir, a drug for chronic hepatitis B virus infection, Proc. Natl. Acad. Sci, vol.101, pp.3242-3247, 2004. ,
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, Biochem. Pharmacol, vol.78, pp.224-230, 2009. ,
Pharmacophore selection and redesign of non-nucleotide inhibitors of anthrax edema factor, Toxins ,
Structure-based redesign of an edema toxin inhibitor, Bioorg. Med. Chem, vol.20, pp.368-376, 2012. ,
Inhibitors of Bacillus anthracis edema factor, Pharmacol. Ther, vol.140, pp.200-212, 2013. ,
Small molecule inhibitors of anthrax edema factor, Bioorg. Med. Chem. Lett, vol.28, pp.134-139, 2018. ,
Effects of 39 Compounds on Calmodulin-Regulated Adenylyl Cyclases AC1 and Bacillus anthracis Edema Factor, PLoS ONE, vol.10, 2015. ,
Nucleobase Modified Adefovir (PMEA) Analogues as Potent and Selective Inhibitors of Adenylate Cyclases from Bordetella pertussis and Bacillus anthracis, ChemMedChem, vol.13, pp.1779-1796, 2018. ,
Potent neutralization of anthrax edema toxin by a humanized monoclonal antibody that competes with calmodulin for edema factor binding, Proc. Natl. Acad. Sci, vol.106, pp.13487-13492, 2009. ,
Use of allostery to identify inhibitors of calmodulin-induced activation of Bacillus anthracis Edema Factor, Proc. Natl. Acad. Sci, vol.107, pp.11277-11282, 2010. ,
URL : https://hal.archives-ouvertes.fr/pasteur-01501815
Actin activates Pseudomonas aeruginosa ExoY nucleotidyl cyclase toxin and ExoY-like effector domains from MARTX toxins, Nat. Commun, vol.7, pp.135-182, 2016. ,
URL : https://hal.archives-ouvertes.fr/pasteur-01424743