471: Loop Remodel Design Puzzle 1

Closed since over 14 years ago

Summary

• Created: October 22, 2011
• Expires: October 30, 2011 at 16:00 UTC
• Max points: 100

Description

This is the first in a series of design puzzles where we need you to remodel a loop to better interact with the ligand. You can insert up to 10 residues and are able to mutate all the residues in that loop. This puzzle is worth 125 points! More details in the puzzle comments.

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• 70. B_2 46 pts. 7,817

Comments

[Rav3n_pl]

are where?
We have to bind it or lock it inside? Or both?

[beta_helix]

The main comment is not to worry about the clash between Residue 219 and the ligand (Residue 258) as well as the other clash between 216 and 237. Those are fixed and everyone will have them so there is no need to try and get rid of them.

As you can see, the bottom of the ligand (where the clash is) has very strong constraints to stay in that position, but we actually have no idea where the other end of the ligand is (the section that interacts with the loop you are designing), so you are free to move that end (without disturbing the part of the ligand that bonds to Lysine 219).

Anything you can do with the loop to improve the interaction energy with the ligand would be very useful!

[mbinfield]

If I move the outer end of the ligand more than a tiny amount, it still moves the inner end enough to break whatever fix you coded to ignore the clash at 219, and the score drops into massive negative. That makes it hard to position the ligand at all.

[ejjjjder]

The main comment is not to worry about the clash between Residue 219 and the ligand (Residue 258) as well as the other clash between 216 and 237. Those are fixed and everyone will have them so there is no need to try and get rid of them.