Placeholder image of a protein
Icon representing a puzzle

358: TNT Binding: Explosives made fun!

Closed since about 12 years ago

Intermediate

Summary


Created
September 01, 2010
Expires
Max points
100
Description

We've got another TNT binding puzzle for you guys! This time it's in a periplasmic binding protein. These proteins are very interesting due to their use in signal transduction systems and because they're fairly dynamic. You'll notice that the protein has a "hinge" in the middle of it (you can imagine the middle of the protein opening up like pac man). This region actually bends back and forth, opening up the binding site and closing it. The goal here is to design the closed protein state such that the TNT ligand will "bridge the gap" and cause the protein to snap shut. The hints mentioned in the previous TNT puzzle still apply and will be repeated in the comments section.

Top groups


  1. Avatar for Contenders 100 pts. 9,755
  2. Avatar for Void Crushers 2. Void Crushers 82 pts. 9,749
  3. Avatar for Anthropic Dreams 3. Anthropic Dreams 66 pts. 9,747
  4. Avatar for Russian team 4. Russian team 53 pts. 9,742
  5. Avatar for Mojo Risin' 5. Mojo Risin' 42 pts. 9,724
  6. Avatar for Deleted group 6. Deleted group pts. 9,721
  7. Avatar for Deleted group 7. Deleted group pts. 9,721
  8. Avatar for SETI.Germany 9. SETI.Germany 15 pts. 9,715
  9. Avatar for Go Science 10. Go Science 11 pts. 9,713

  1. Avatar for CharlieFortsConscience 100 pts. 9,755
  2. Avatar for itskimo 2. itskimo Lv 1 99 pts. 9,747
  3. Avatar for TheGUmmer 3. TheGUmmer Lv 1 97 pts. 9,744
  4. Avatar for mat747 4. mat747 Lv 1 95 pts. 9,744
  5. Avatar for Bletchley Park 5. Bletchley Park Lv 1 94 pts. 9,742
  6. Avatar for Grom 6. Grom Lv 1 92 pts. 9,742
  7. Avatar for prot-bustr 7. prot-bustr Lv 1 91 pts. 9,742
  8. Avatar for marie_s 8. marie_s Lv 1 89 pts. 9,740
  9. Avatar for mimi 9. mimi Lv 1 87 pts. 9,737
  10. Avatar for Deleted player 10. Deleted player pts. 9,734

Comments


austinday Lv 1

1) Don't bury the TNT ligand too deeply, this may disrupt the overall protein structure.

2) Avoid using charged residues (ASP, GLU, ARG, LYS, HIS) to make hydrogen bonds when possible (although one or two may be fine).

3) Make sure that the tail of the ligand has a way to get out of the binding site. The tail is the end of the ligand that is directed away from the center of the protein initially. (The linker isn't modeled in, but that tail is connected to more atoms, so make sure it can get out!)

  1. It would be desirable if when you move the entire ligand away from the protein and repack, that the side chains which were making the ligand interactions don't move much. A less stringent test would be to just to repack with the ligand still there and make sure that the hydrogen bonding residues don't move away.

  2. If you can "back up" residues that interact with the ligand, that would help to "glue" them into place (which is desirable). When I say "back up", I mean you want to be making good hydrogen bonds not only to the ligand, but to the residues which interact with the ligand.

And remember! We log all moves and filter through and all designs you generate, so if you really want to make a useful protein, try to follow these hints as well as try to get a good score!

Bletchley Park Lv 1

For testing new strategies it would be helpful to have this puzzle (and others with mutable segments) as a contest template. Thanks !