2068: VHL ligand design: Round 3
|Name:||2068: VHL ligand design: Round 3|
|Expired:||11/17/2021 - 23:00|
|Description:||Design a small molecule which can bind VHL! This is the third in a series of puzzles using the small molecule design tools to design small molecule binders to the von Hippel-Lindau E3 ubiquitin ligase. We don't want you to modify the protein, but instead we'd like you to build new small molecules which fit into the VHL pocket. See the new "Inside the Pocket" and "Fun with Fragments!" tutorials to learn how to use the small molecule design tools.
Note: To get the most out of the small molecule design tools, we recommend changing you view settings:
For this round, we've cut back on the size of the starting compound, to encourage players to change up the core of the ligand. Extend the starting ligand into the rest of the pocket, filling in voids and making hydrogen bonds.
There's an HBond objective which should give you a big bonus if you're able to make a hydrogen bond to the serine in the middle of the protein. We've also added a Buried Unsat objective to keep potential hydrogen bonders from getting unsatisfied. The objectives from the previous rounds are present again, with slightly adjusted thresholds. Added to the "Bad Groups" objectives are the hydroxylamine, geminal diol, alpha-beta unsaturated carbonyl and charged (four-bonded) nitrogen groups.
This is a project in collaboration with Boehringer Ingelheim. Boehringer Ingelheim has committed to help evaluate and test the molecules which Foldit players have designed. All compounds created as part of the collaboration puzzles will be made publicly available. Experimental results from testing the molecules will also be released publicly. All participants and game sponsors of current and future small molecule design games commit to complying with the Foldit Terms of Service including those pertaining to intellectual property.
|Categories:||Overall, Small Molecule Design|
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