rmoretti Staff Lv 1
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.)
2464: CASP16 Ligand Puzzle L1000 Round 2
Closed since almost 2 years ago
Intermediate Overall Small Molecule DesignSummary
- Created
- May 31, 2024
- Expires
- Max points
- 100
Use the Ligand Queue (default hotkey 7) to explore how different ligand bind to the protein.
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 just interested in the top scoring small molecule, but instead are interested in getting good structures for each of the provided ligand compounds. Its worth dividing your time across all the compounds, rather than concentrating on a particular one.
The protein target is the Human Chymase protease There are a number of structures of chymase bound to ligands at the PDB. There are 17 ligand structures of interest in this competition. The starting small molecule is from a known crystal structure, and is provided just to indicate the likely binding site. It's not one of the molecules in the competition - you'll need to use the Ligand Queue tool in order to load one of the other ligands.
Since the goal is to predict the structure of the protein ligand complex, we've allowed full backbone and sidechain flexibility on this puzzle. -- That said, all of the bound structures are highly similar to each other (and thus to the starting structure). The backbone is very unlikely to change at all from the starting conformation, and there a restraints (unchangeable bands) to the starting conformation -- these will show up as red lines if you move the backbone too far.
In contrast to Round 1, we're starting you out with a different protein backbone and a different starting ligand. We also now have the restraints on the backbone to keep things from drifting too far.
Top groups
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100 pts. 20,558
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1. LociOiling Lv 1100 pts. 20,269 -
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Comments
LociOiling Lv 1
The compounds are the same in round 1: CASP16 L1000 compounds.
rmoretti Staff Lv 1
A number of people noticed that the puzzle configuration was missing a few items (e.g. the ability to freeze). This has been updated, and additional tools have been added to the puzzle.
You may need to restart your clients to get the updated puzzle definitions.