What trajectories are available?
There are four protein-protein complexes: barnase/barstar, TEM/BLIP, immunoglobulin/antigen, and trypsin/trypsin inhibitor. For each protein, trajectories are available for one wild-type protein complex and two mutant proteins. The mutations in these complexes are at the interface and have an effect on the free energy of binding. A total of 12 protein-protein complexes were simulated, 10 x 10 ns trajectories, for a total of 100 ns each.
Name |
PDB ID |
ΔGbind [kcal] |
Mutation |
TEM/BLIP |
1JTG |
-10.7 |
wt |
|
1S0W |
-8.6 |
BLIP F142A |
|
1XXM |
-8.3 |
KFYEY* |
Ig/Antigen |
1VFB |
-9.1 |
wt |
|
1A2Y |
-8.8 |
Antigen D18A |
|
1KIR |
-8.5 |
VLight Y50S |
Bn/Bs |
1X1U |
-11.4 |
pseudo-wt |
|
1X1Y |
-7.9 |
Bs D35A |
|
1X1X |
-10.7 |
Bs E76A |
Trypsin/BPTI |
3BTK |
-9.1 |
wt |
|
3BTG |
-5.6 |
BPTI K15G |
|
3BTW |
-11.2 |
BPTI K15W |
For Download Instructions please follow the link below.
Please note: you need to be "logged in" to simtk.org to access the "DownloadInstructions"