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471: Loop Remodel Design Puzzle 1

Closed since over 14 years ago

Intermediate Overall Design

Summary

Created
October 22, 2011
Expires
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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Comments

beta_helix Staff Lv 1

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 Lv 1

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 Lv 1

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.