2507: CASP16 Ligand Puzzle L5000: Round 2

Closed since over 1 year ago

Summary

• Created: September 09, 2024
• Expires: September 16, 2024 at 23:00 UTC
• Max points: 100

Description

CASP organizers updated the ligand information for target L5001 that we previously had a puzzle for. Does having a more specific ligand help?

This puzzle is part of the CASP16 competition. Foldit players are participating to see how well they can predict how small molecules can bind to proteins. Note that in contrast to prior drug design puzzles, we're not looking to design a new molecule, but instead are interested in getting a good structure for the provided ligand.

Note that we don't have a good idea of where the binding site of this protein is. As such, you'll need to be thorough about searching for the best binding location for this ligand.

As before, we've allowed full backbone and sidechain flexibility on this puzzle, but the since the backbone is very unlikely to change at all from the starting conformation there a restraints (unchangeable bands) to the starting conformation -- these will show up as red lines if you move the backbone too far.

Top groups

• 1. Go Science 100 pts. 21,713
• 2. L'Alliance Francophone 71 pts. 21,591
• 3. Contenders 49 pts. 21,518
• 4. Anthropic Dreams 33 pts. 21,469
• 5. Australia 22 pts. 20,571
• 6. Void Crushers 14 pts. 20,267
• 7. Marvin's bunch 8 pts. 20,258
• 8. VeFold 5 pts. 20,077
• 9. FamilyBarmettler 3 pts. 19,828
• 10. Russian team 2 pts. 19,555

Top soloists

• 1. ichwilldiesennamen 100 pts. 21,700
• 2. christioanchauvin 94 pts. 21,591
• 3. Bletchley Park 87 pts. 21,518
• 4. gmn 81 pts. 21,302
• 5. LociOiling 75 pts. 21,171
• 6. Bruno Kestemont 70 pts. 20,961
• 7. Galaxie 65 pts. 20,941
• 8. bravosk8erboy 60 pts. 20,886
• 9. g_b 56 pts. 20,672
• 10. Punzi Baker 3 51 pts. 20,616

Comments

[rmoretti]

Objectives

Maximum bonus: +1 000

Torsion Quality (max +1000)
Keeps bond rotations in a good range. Using Wiggle or Tweak Ligand can fix bad torsions. (Show highlights torsions to be rotated.)

[rmoretti]

Since there's only a single ligand conformation, there's no Ligand Queue or design tools – simply try to redock the initial ligand structure.

Also, eagle-eyed viewers of the CASP target page will notice there's a second ligand which the CASP organizers have provided. However, since EDO is a crystallization artifact, and since the Foldit tooling isn't set up well at the moment to handle multiple ligands, we're ignoring it for this puzzle. Missing it will hopefully not affect your ability to find the correct binding orientation of the primary ligand.