HADDOCK3 Webserver issue when launching Protein-Ligand docking run

HADDOCK
1

Hi, community.

I tried to launch a few protein-small ligand runs in the HADDOCK3 Server, but they never launched. No error message appeared on screen, either.
Using Chrome’s Developer Tools, I found a few errors in the log [numbering is mine]:

1. Failed to load resource: the server responded with a status of 500 (Internal Server Error)

  1. useSafeFile-7kFfkN-X.js:17 Calculating restraints of bodies failed, treating like no restraints where found Internal Server Error
pn @ useSafeFile-7kFfkN-X.js:17
  1. Failed to load resource: the server responded with a status of 422 (Unprocessable Entity)
  2. Uncaught (in promise) Error: A listener indicated an asynchronous response by returning true, but the message channel closed before a response was received

I created the CNS .param and .top files in ATB, and uploaded them with the ligand structure.

Also note that I submitted the same protein and ligand PDB files to HADDOCK 2.4 online, and it launched without any issues there.

Any clue on how to what’s causing this issue?

Thanks in advance

2

Hi there,

Haddock3 webserver is still under development, and not in production.
We unfortunately highlight it’s use on our website, but it is mainly for beta-testing.

Thanks for reporting this issue, we will look into it.

In my understanding, we try to generare body-restraints (made to keep chain breaks together), but on a ligand this process is not functional.
I will open an issue.

By the time this is solved, please continue using the HADDOCK2.4 webserver, or use the local version of HADDOCK3, that should be fully functional for your purpose.