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NASA NTRS · 20040089131

Multistep modeling of protein structure: application to bungarotoxin

Srinivasan, S.·Shibata, M.·Rein, R.
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Abstract

Modelling of bungarotoxin in atomic details is presented in this article. The model-building procedure utilizes the low-resolution crystal coordinates of the c-alpha atoms of bungarotoxin, sequence homology within the neurotoxin family, as well as high-resolution x-ray diffraction data of cobratoxin and erabutoxin. Our model-building procedure involves: (a) principles of comparative modelling, (b) embedding procedures of distance geometry, and (c) use of molecular mechanics for optimizing packing. The model is not only consistent with the c-alpha coordinates of crystal structure, but also agrees with solution conformational features of the triple-stranded beta sheet as observed by NOE measurements.

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NASA Discipline ExobiologyNon-NASA CenterCobra Neurotoxins/chemistryModels, MolecularErabutoxins/chemistryComputer SimulationBungarotoxins/chemistryProtein ConformationProtein Structure, SecondaryComputer GraphicsX-Ray DiffractionSupport, U.S. Gov't, Non-P.H.SProtein Structure, TertiarySupport, Non-U.S. Gov't

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Srinivasan, S., Shibata, M., Rein, R.. 1986-01-01. Multistep modeling of protein structure: application to bungarotoxin. https://ntrs.nasa.gov/citations/20040089131

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