Recipe: TIR1: Auxin Receptor Challenge

created by Selgowri

Profile

• Name: TIR1: Auxin Receptor Challenge
• ID: 109087
• Shared with: Public
• Parent: None
• Children:
  • TIR1: Auxin Receptor Challenge 1.1
• Created on: June 24, 2025 at 12:27 PM UTC
• Updated on: June 24, 2025 at 12:27 PM UTC
• Description:

  Fold the receptor protein domain of TIR1 to the best stable conformation, optionally dock a modeled auxin molecule.

Code

function main()
    print("Starting Auxin Receptor Folding Recipe...")

    -- Step 1: Lock specific segments (e.g., residues 50-100)
    for i = 1, structure.GetCount() do
        if i >= 50 and i <= 100 then
            structure.SetLocked(i, true)
        else
            structure.SetLocked(i, false)
        end
    end
    print("Locked segments 50-100 to preserve binding pocket.")

    -- Step 2: Wiggle the protein backbone
    behavior.SetClashingImportance(0.5)
    print("Wiggling backbone...")
    structure.WiggleAll(3)

    -- Step 3: Shake side chains
    print("Shaking side chains...")
    structure.ShakeSidechains(3)

    -- Step 4: Score the structure
    local score = structure.GetEnergyScore()
    print("Final score: " .. score)
end

Comments

[LociOiling]

Innersting, this defines a function main(), but never calls it, so nothing happens.

Also, I was not aware we have a function structure.SetLocked().

When I add a call to main(), the recipe gives an error:

Error: "attempt to call field 'SetLocked' (a nil value)"

I'll publish an update just in case there's something I'm missing.