718: Hand-Folding Flu Puzzle: Design the Core

Closed since almost 13 years ago

Summary

• Created: May 23, 2013
• Expires: May 30, 2013 at 19:00 UTC
• Max points: 100

Description

In this puzzle we are trying to create a new better core for one of the Baker Lab flu proteins. We know what the key interface residues should be, that's why you can't change them, but a new core may increase the stability of the protein. Ultimately a more stable protein might translate into a better protein therapeutic. We don't want you to drift too far from the initial topology, so this puzzle has an RMSD condition. You might want to mutate the core of the protein before you wiggle to not violate this condition. Because this is a Hand-Folding round, only GUI scripts are allowed and sharing has been disabled. More details about all this in the puzzle comments.

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Comments

[beta_helix]

We need you to focus on improving the core of this protein, so we don't want you to change the overall shape of the protein too much.
That is why there is a RMSD condition, where you cannot drift more then 2 Angstroms RMSD from the C-alpha backbone of the starting structure.
You can click on Show in the panel below your Score to see where the starting backbone is.
If you deviate over 2 Angstroms from the start, your score will no longer count.
Because the starting model doesn't have a proper core, if you just wiggle right away it will collapse onto itself and violate the condition. You probably want to manually mutate the core of the protein first, before using wiggle so as not to violate the condition.

This is a Hand-Folding Round:

This round only GUI scripts are allowed and sharing has been disabled. After this puzzle expires, the puzzle will be re-posted and LUA scripts and sharing will be allowed. You'll be able to load in your solutions from this puzzle and use scripting and sharing.

[beta_helix]

Once it's up, I will post a link to the log of the Scientist Chat where Baker Lab Scientist Aaron explained how both ends of the protein (residues 270-273 and 314-316) need to be pointing away from the core.

Hopefully the RMSD condition keeps this from happening, and we do not have to add an even more strict RMSD condition to these two ends.

EDIT: transcript is now up:
http://fold.it/portal/node/995205