Ebola puzzle 1000

We've been quiet about Ebola for a while. I just wanted to let folks know that we have gone over the results from Puzzle 1000, and players have produced some very promising starting points for design. In particular, the top-scoring solution, which came from the GoScience team, has a couple of hydrophobic amino acid residues providing very nice shape-complementarity to the binding pocket, and also happens to form a nice beta-hairpin (with a couple of good backbone hydrogen-bonds) that can serve as a great starting point for further design. The GoScience design is shown in purple in the cross-section below, with the Ebola glycoprotein in green.

Puzzle_1000_top_solution.png

The second-place team, the Contenders, also filled the pocket quite well, using two aliphatic amino acid side-chains rather than an aliphatic and an aromatic. This also was in a hairpin conformation. The fact that players were hitting on a consistent backbone conformation over and over also helps us: it tells us that this is the backbone conformation that tends to fit here, narrowing our search.

There were a number of other interesting designs, too, even though some weren't the top-scoring. L'Alliance Francophone, for example, created a good design that filled the cavity well while simultaneously forming some good hydrogen bonds between the target and the peptide. Please continue to share your most interesting designs with the scientists, whether or not they're the top-scoring!

( Posted by  v_mulligan 80 1779  |  Thu, 01/15/2015 - 21:49  |  6 comments )
5
spvincent's picture
User offline. Last seen 9 hours 48 min ago. Offline
Joined: 12/07/2007
Groups: Contenders
Thanks for the update: it

Thanks for the update: it helps keep people motivated.

What's the next step here? Will there be another FoldIt round, perhaps with a larger fragment?

Joined: 05/19/2009
Groups: Contenders
Thank you for the feedback !

Thank you for the feedback ! I'd very much like to hear more about other older puzzles as well.

Joined: 09/24/2012
Groups: Go Science
Thanks !

It's very motivating also evolving apparent promizing solutions in team.

spmm's picture
User offline. Last seen 4 weeks 1 day ago. Offline
Joined: 08/05/2010
Groups: Void Crushers
graphics?

yes congratulations to everyone - I just wondered what the name of the graphical representation was please. Thanks

jeff101's picture
User offline. Last seen 13 hours 38 min ago. Offline
Joined: 04/20/2012
Groups: Go Science
Graphical Representation?

It looks like a combination of spheres and sticks with key h-bonds showing. It was proabably made in Pymol or some other program besides Foldit.

jeff101's picture
User offline. Last seen 13 hours 38 min ago. Offline
Joined: 04/20/2012
Groups: Go Science
Killing superbugs with star-shaped polymers

The post below seems like what we
tried to do to E Bola in Puzzle 1000:
https://fold.it/portal/node/2002866

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