Closed since over 4 years ago
Intermediate Overall DesignDesign a binding pocket for the olivetolic acid ligand! Olivetolic acid is a precursor to tetrahydrocannabinol (THC), the main psychoactive compound produced by cannabis. Scientists are interested in developing more efficient methods for THC synthesis, and a binder for this precursor could help to regulate or troubleshoot synthesis pathways. Olivetolic acid has a long hydrophobic tail that will naturally prefer to be buried in the binding pocket. But the ligand also has several polar atoms that need to be satisfied by H-bonds for successful binding!
In this puzzle, players are challenged to design a binding pocket for olivetolic acid. We've provided a generic NTF2-type backbone as the starting structure, 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.
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 +500)
Penalizes 100 points for each polar atom that cannot make any hydrogen bonds.
