How to assign (perturbed) resonances when structure is known?
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I had two problems like this one recently:

  • have protein (in solution) of known general structure
  • resonance assignments are not known

or

  • bound ligand strongly perturbs resonances which need re-assignment

Are there algorithmic approaches to (re-)assign resonances in such situation? Are there software packages that can help out?

Thanks!

asked Apr 21 '10 at 02:44

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
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updated Apr 22 '10 at 00:29

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You can try MARS and PALES software for this task.

link

answered Apr 25 '10 at 01:17

Aleksandr%20Yakimov's gravatar image

Aleksandr Yakimov
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Thanks! Maybe its worthwhile to note that MARS and PALES use RDC together with known structure to solve the problem. - Evgeny Fadeev (Apr 25 '10 at 06:45)

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