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2231: FMN Ligand Binder Design

Closed since over 3 years ago

Intermediate Overall Design

Summary

Created
November 22, 2022
Expires
Max points
100
Description

Design a binding pocket for the FMN ligand! This puzzle enables AlphaFold predictions for your binder design, so you can upload your solution for AlphaFold using the AlphaFold prediction tool. AlphaFold will predict the structure of your binder only (i.e. in the absence of the ligand). If you load this prediction, then Foldit will attempt to align the prediction with your solution. We are looking for designs where the raw AlphaFold prediction has a binding pocket that fits the ligand!

Flavin mononucleotide (FMN) is a naturally occurring molecule found across all kingdoms of life. It has a highly conjugated ring structure that readily accepts an extra electron, so FMN is often used by oxidizing/reducing enzymes to transfer electrons in the cell. The ring structure also makes FMN sensitive to visible light, and it is found in some light sensing proteins as well. We'd like to design a protein that can bind FMN and transfer electrons by absorbing light. The conjugated rings offer a large hydrophobic surface for tight binding, but FMN also has a lot of oxygen atoms that need to make H-bonds!

This puzzle starts with the backbone from LOV2, a natural FMN binder, with the ligand placed roughly in the correct position in the binding pocket. However, players may completely redesign the protein or reposition the ligand within the binding pocket. Try to design a binding pocket with high Contact Surface and zero BUNS! See the puzzle comments for Objective details.

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Comments

bkoep Staff Lv 1

Objectives

Contact Surface Metric (max +2000)
Measures how much of your binder surface is in close contact with the target protein. The goal Contact Surface is 200 or more.

Buried Unsats (max +1000 +500)
Penalizes 200 100 points for each polar atom that cannot make any hydrogen bonds.

Neural Net (max +0)
Achieve an AlphaFold prediction confidence of 80% or more.

bkoep Staff Lv 1

It seems to get 100-point penalties for a BUNS, getting 500 points for a perfect solution.

You're right! Sorry for the error, I've corrected the Objectives description above.