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| '''Model: Botulinum Neurotoxin Serotype A Endopeptidase Liganded with a Nanomolar Small-Molecule Inhibitor HAB - by Yuan-Ping Pang'''
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| Botulinum neurotoxin serotype A (BoNTA) causes a life-threatening neuroparalytic disease known as botulism. Small-molecule inhibitors of BoNTA endopeptidase (BoNTAe) are sought in our laboratories as potential antidotes to antagonize the extracellular or intracellular BoNTA [refs]. HAB (to be published) is one such inhibitor that exhibits nanomolar potency in inhibiting BoNTAe and has a functional group coordinating the zinc divalent cation embedded in the active site of BoNTAe according to the simulations using the cationic dummy atom approach [refs]. Multiple molecular dynamics simulations of HAB•BoNTAe (20 10-ns-long simulations) suggest that one functional group is highly flexible or intrinsically disordered; the percentages of the top three most-populated conformations of the complex (Models 1-3) are 20.8%, 13.4% and 11.9%, respectively. To evaluate the computational methods, the coordinates of the three models are released before the forthcoming crystal structure of HAB•BoNTAe. Only 33% of the heavy atoms of HAB are released in the models below. The full structure of HAB will be released upon manuscript acceptance.
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| [[Download the coordinates of Model1 (PDB format)]]
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| [[Download the coordinates of Model2 (PDB format)]]
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| [[Download the coordinates of Model3 (PDB format)]]
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| '''References & Notes'''
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